| CAS Number | 204066-82-0 |
| Catalog Number | AG00C4I2(AGN-PC-0QU6JV) |
| Chemical Name | (S)-A-METHYL-A-[[[(4-NITROPHENYL)AMINO]CARBONYL]AMINO]-N-[[1-(2-PYRIDINYL)CYCLOHEXYL]METHYL]-1H-INDOLE-3-PROPANAMIDE |
| IUPAC Name | (2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide |
| InChI | InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1 |
| InChI Key | AFDXUTWMFMAQJO-PMERELPUSA-N |
| MDL Number | MFCD09971100 |
| Molecular Formula | C31H34N6O4 |
| Molecular Weight | 554.6395 |
| SMILES | O=C(NCC1(CCCCC1)C2=CC=CC=N2)[C@@](C)(NC(NC3=CC=C(C=C3)[N+]([O-])=O)=O)CC4=CNC5=C4C=CC=C5 |
| Synonyms | PD 168368,
PD168368,
PD 168368,
CHEMBL329650,
204066-82-0,
PD168368,
GTPL621,
SCHEMBL6249801,
ZINC3951092,
BDBM50071735,
(S)-A-METHYL-A-[[[(4-NITROPHENYL)AMINO]CARBONYL]AMINO]-N-[[1-(2-PYRIDINYL)CYCLOHEXYL]METHYL]-1H-INDOLE-3-PROPANAMIDE,
J-013285,
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide,
(S)-3-(1H-Indol-3-yl)-2-methyl-2-[3-(4-nitro-phenyl)-ureido]-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide,
D07IAK,
CID9937534,
PD-168368,
CID 9872375,
Pd 168368,(s)-alpha-methyl-alpha-[[[(4-nitrophenyl)amino]carbonyl]am,
-A-METHYL-A-[[[ AMINO]CARBONYL]AMINO]-N-[[1- CYCLOHEXYL]METHYL]-1H-INDOLE-3-PROPANAMIDE,
|
| Complexity | 913 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 554.264g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 554.651g/mol |
| Monoisotopic Mass | 554.264g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 145A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number