0IV
Summary
| Name: | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide |
| Synonyms: | CVS1694 |
| Formula: | C23 H34 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 506.618 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide |
| OpenEye OEToolkits | 1.7.0 | N-[(2S)-1-[(3R)-1-carbamimidoylpiperidin-3-yl]-3-oxo-propan-2-yl]-2-[(3S)-2-oxo-3-(phenylmethylsulfonylamino)piperidin-1-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)N1CCC[C@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1 |
| SMILES | CACTVS | 3.370 | NC(=N)N1CCC[CH](C[CH](NC(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | [H]/N=C(\N)/N1CCC[C@@H](C1)C[C@@H](C=O)NC(=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCCN(C3)C(=N)N)C=O |
| InChI | InChI | 1.03 | InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19+,20+/m1/s1 |
| InChIKey | InChI | 1.03 | DATYERRDSFNBDN-AABGKKOBSA-N |
