
No data
No data
No data
| CAS Number | 198904-31-3 |
| Catalog Number | AG0072OT(AGN-PC-0QQ85Q) |
| Chemical Name | Atazanavir |
| EC Number | 812-543-8 |
| IUPAC Name | methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate |
| InChI | InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1 |
| InChI Key | AXRYRYVKAWYZBR-GASGPIRDSA-N |
| MDL Number | MFCD08435966 |
| Molecular Formula | C38H52N6O7 |
| Molecular Weight | 704.8555 |
| SMILES | O=C(N[C@H](C(NN(C[C@@H]([C@@H](NC([C@@H](NC(OC)=O)C(C)(C)C)=O)CC1=CC=CC=C1)O)CC2=CC=C(C=C2)C3=NC=CC=C3)=O)C(C)(C)C)OC |
| UNII | QZU4H47A3S |
| Synonyms | 232632, BMS,
3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioic acid dimethyl ester,
atazanavir,
atazanavir sulfate,
BMS 232632,
BMS 232632 05,
BMS-232632,
BMS-232632-05,
BMS232632,
BMS23263205,
CGP 73547,
CGP 75136,
CGP 75176,
CGP 75355,
CGP-73547,
CGP-75136,
CGP-75176,
CGP-75355,
CGP73547,
CGP75136,
CGP75176,
CGP75355,
Reyataz,
Atazanavir,
198904-31-3,
Latazanavir,
Reyataz,
Zrivada,
BMS-232632,
BMS 232632,
Atazanavir [INN:BAN],
CGP 73547,
Atazanavir Base,
UNII-QZU4H47A3S,
CGP-73547,
HSDB 7339,
Reyataz (TN),
ATV,
CHEMBL1163,
QZU4H47A3S,
CHEBI:37924,
(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5,6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER,
NCGC00182552-01,
DSSTox_CID_28617,
DSSTox_RID_82887,
DSSTox_GSID_48691,
DR7,
atazanavirum,
2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S,8S,9S,12S)-,
2,5,6,10,13-Pentaazatetradecanedioic acid, 3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-, dimethyl ester, (3S-(3R*,8R*,9R*,12R*))-,
Atazanavir (INN),
methyl N-[(1S)-1-[[(1S,2S)-1-benzyl-2-hydroxy-3-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[[4-(2-pyridyl)phenyl]methyl]amino]propyl]carbamoyl]-2,2-dimethyl-propyl]carbamate,
methyl N-[(1S)-1-{N'-[(2S,3S)-2-hydroxy-3-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanamido]-4-phenylbutyl]-N'-{[4-(pyridin-2-yl)phenyl]methyl}hydrazinecarbonyl}-2,2-dimethylpropyl]carbamate,
CAS-198904-31-3,
atazanavir-reyataz,
2aqu,
Reyataz(TM) (*1:1 sulfate*),
AK174307,
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate,
PubChem22425,
AC1L3WMH,
ATV & AAG,
ATV & HSA,
Reyataz;BMS-232632,
SCHEMBL41696,
Atazanavir, >=98% (HPLC),
DTXSID9048691,
Atazanavir & human serum albumin,
BDBM13934,
CTK8E8692,
KS-00000XJF,
AOB5590,
AXRYRYVKAWYZBR-GASGPIRDSA-N,
HMS2089P22,
ACT06755,
Atazanavir(BMS-232632)/Reyataz,
ZINC3941496,
Tox21_113081,
ABP000606,
CA0144,
MFCD08435966,
Atazanavir & alpha1-acid glycoprotein,
AKOS025396423,
Tox21_113081_1,
AN-6727,
CS-0945,
DB01072,
SB19156,
NCGC00182552-02,
NCGC00182552-03,
(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide,
dimethyl (3S,8S,9S,12S)-9-benzyl-3,12-di-tert-butyl-8-hydroxy-4,11-dioxo-6-[4-(2-pyridyl)benzyl]-2,5,6,10,13-pentaazatetradecanedioate,
HY-17367,
METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE,
AB0073035,
AB2000541,
LS-183909,
LS-187373,
RT-011330,
TL8001639,
FT-0662313,
S4662,
A25022,
D07471,
S-7876,
AB01274792-01,
AB01274792-02,
AB01274792-03,
AB01274792_04,
114589-EP2272830A1,
114589-EP2298783A1,
SR-01000930924,
J-519602,
SR-01000930924-2,
3,12-Bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-[[4-(2-pyridinyl)phenyl]methyl]-, 1,14-dimethyl ester, (3s,8s,9s,12s)-2,5,6,10,13-pentaazatetradecanedioic acid,
ATAZANAVIR; METHYL [(1S,4S,5S,10S)-4-BENZYL-1,10-DI-TERT-BUTYL-5-HYDROXY-2,9,12-TRIOXO-7-(4-PYRIDIN-2-YLBENZYL)-13-OXA-3,7,8,11-TETRAAZATETRADEC-1-YL]CARBAMATE,
Atazanavir;(2S)-N-(3-{[(2S)-2-(Methoxycarbonylamino)-3,3-dimethylbutanoylamino][(4-(2-pyridyl)phenyl)methyl]amino}(1S,2S)-2-hydroxy-1-benzylpropyl)-2-(methoxycarbonylamino)-3,3-dimethylbutanamide,
methyl ((5S,10S,11S,14S)-11-benzyl-5-(tert-butyl)-10-hydroxy-15,15-dimethyl-3,6,13-trioxo-8-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,8,12-tetraazahexadecan-14-yl)carbamate,
methyl ((5S,8S,9S,14S)-8-benzyl-5-(tert-butyl)-9-hydroxy-15,15-dimethyl-3,6,13-trioxo-11-(4-(pyridin-2-yl)benzyl)-2-oxa-4,7,11,12-tetraazahexadecan-14-yl)carbamate,
methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name),
methyl N-[(1S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenyl-butan-2-yl]carbamoyl]-2,2-dimethyl-propyl]carbamate,
methyl N-[(1S)-1-{[(2S,3S)-3-hydroxy-4-[(2S)-2-[(methoxycarbonyl)amino]-3,3-dimethyl-N''-{[4-(pyridin-2-yl)phenyl]methyl}butanehydrazido]-1-phenylbutan-2-yl]carbamoyl}-2,2-dimethylpropyl]carbamate,
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate,
Atazanavir sulfate,
zidovudine,
Atazanavir sulphate,
D00AGO,
D07IQS,
cc-607,
C38H52N6O7,
CGP73547,
CGP75136,
CGP75176,
CGP75355,
BMS232632,
CGP 75136,
CGP 75176,
CGP 75355,
CGP-75136,
CGP-75176,
CGP-75355,
CID148192,
Reyataz, BMS-232632, Atazanavir,
C38-H52-N6-O7,
ACN-048229,
232632, BMS,
BMS23263205,
BMS 232632 05,
BMS-232632-05,
ATZ,
A10097,
C413408,
D000069446,
162537-11-3,
229975-97-7,
3,12-bis(1,1-dimethylethyl)-8-hydroxy-4,11-dioxo-9-(phenylmethyl)-6-((4-(2-pyridinyl)phenyl)methyl)-2,5,6,10,13-pentaazatetradecanedioic acid dimethyl ester,
|
| Complexity | 1110 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 704.39g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 51 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 704.869g/mol |
| Monoisotopic Mass | 704.39g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 171A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.6 |
| Symbol: | |
| Hazard Class | \N |
| Hazard statements | H302 |
| Packing Group | \N |
| Precautionary statements | P280-P305+P351+P338 |
| UN Code | \N |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
| Molecular Weight: | ||
| Quantity: |
| Test: | Result: |

