851
Summary
| Name: | N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide |
| Formula: | C29 H36 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 504.687 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl}-N~2~-methyl-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]-2-methylamino-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)N4CCCC4c1nc2c(cccc2s1)c3ccccc3)C5CCCCC5)C(NC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3sc4cccc(c5ccccc5)c4n3 |
| SMILES | CACTVS | 3.341 | CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3sc4cccc(c5ccccc5)c4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc4c(cccc4s3)c5ccccc5)NC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc4c(cccc4s3)c5ccccc5)NC |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)31-25(21-13-7-4-8-14-21)29(35)33-18-10-16-23(33)28-32-26-22(15-9-17-24(26)36-28)20-11-5-3-6-12-20/h3,5-6,9,11-12,15,17,19,21,23,25,30H,4,7-8,10,13-14,16,18H2,1-2H3,(H,31,34)/t19-,23-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | ZMBDQSBUBMMIRB-QXWFJRNPSA-N |
