AG00BBLC

229975-97-7 | Atazanavir sulfate

AG00BBLC

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CAS Number	229975-97-7
Catalog Number	AG00BBLC(AGN-PC-0QZJ7M)
Chemical Name	Atazanavir sulfate
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;sulfuric acid
InChI	InChI=1S/C38H52N6O7.H2O4S/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;1-5(2,3)4/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47);(H2,1,2,3,4)/t29-,30-,31+,32+;/m0./s1
InChI Key	DQSGVVGOPRWTKI-QVFAWCHISA-N
MDL Number	MFCD08067748
Molecular Formula	C38H54N6O11S
Molecular Weight	802.9340
SMILES	O=C(OC)N[C@@H](C(C)(C)C)C(NN(CC1=CC=C(C2=NC=CC=C2)C=C1)C[C@H](O)[C@H](CC3=CC=CC=C3)NC([C@H](C(C)(C)C)NC(OC)=O)=O)=O.O=S(O)(O)=O
UNII	4MT4VIE29P
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 sulfate, 229975-97-7, Reyataz, Atazanavir sulphate, Atazanavir (sulfate), BMS-232632-05, UNII-4MT4VIE29P, Atazanavir sulfate [USAN], Atazanavir sulfate (BMS-232632-05), 4MT4VIE29P, Reyataz (TN), CHEBI:31243, 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)-, sulfate (1:1) (salt), 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)-, sulfate (1:1) (salt), Dimethyl (3S,8S,9S,12S)-9-benzyl-3,12,di-tert-butyl-8-hydroxy-4,11-dioxo-6-(p-2-pyridylbenzyl)-2,5,6,10,13-pentaazatetradecanedioate, sulfate (1:1) (salt), SMR002544693, ulfuric acid, AK-97253, atazanavir; sulfuric acid, BMS-232632 sulfate, AC1L4K4Y, MLS003915641, MLS006010199, SCHEMBL341700, Atazanavir sulfate (JAN/USAN), CHEMBL1200678, AOB5599, C38H52N6O7.H2SO4, DQSGVVGOPRWTKI-QVFAWCHISA-N, KS-00000FO1, HY-17367A, MFCD08067748, s1457, AKOS016000176, CS-1890, SB19157, AS-14954, BC677640, N349, AB0015721, LS-186585, FT-0662312, ST24030092, SW220258-1, D01276, Z-3316, 111996-EP2272516A2, 111996-EP2298761A1, 111996-EP2298783A1, 975A977, J-014934, 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 sulfate, 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; sulfuric acid, 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;s, Zrivada, Atazanavir, Atazanavirsulfate, BMS-232632, C38H52N6O7.H2O4S, CGP-73547, CID158550, ACN-029237, CS-O-30486, C38-H52-N6-O7.H2-O4-S, A4040, A10096, Atazanavir sulfate, 99%, HIV protease inhibitors - 10MG 10mg,

Complexity	1190
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Exact Mass	802.357g/mol
Formal Charge	0
Heavy Atom Count	56
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	802.941g/mol
Monoisotopic Mass	802.357g/mol
Rotatable Bond Count	18
Topological Polar Surface Area	254A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number