PS4
Summary
| Name: | N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide |
| Formula: | C23 H28 Cl N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 478.004 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide |
| OpenEye OEToolkits | 1.5.0 | N-[[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCCC1CNC(=O)c2cccc(c2)S(=O)(=O)C)CC(N)Cc3cccc(Cl)c3 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[S](=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.341 | C[S](=O)(=O)c1cccc(c1)C(=O)NC[CH]2CCCN2C(=O)C[CH](N)Cc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H]2CCCN2C(=O)C[C@@H](Cc3cccc(c3)Cl)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CS(=O)(=O)c1cccc(c1)C(=O)NCC2CCCN2C(=O)CC(Cc3cccc(c3)Cl)N |
| InChI | InChI | 1.03 | InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | QRGBOABBMKYMLG-UXHICEINSA-N |
