M41
Summary
| Name: | N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| Formula: | C25 H33 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 521.072 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2R)-3-methyl-2-[(phenylmethyl)sulfonylamino]butanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES | CACTVS | 3.370 | CC(C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CN |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)C(C(=O)N1CCCC1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | PWCVAVZHMMVMMM-XZOQPEGZSA-N |
