S00
Summary
| Name: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| Formula: | C29 H39 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 553.716 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.2 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-cyclohexyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1 |
| SMILES | CACTVS | 3.370 | NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](CC3CCCCC3)N[S](=O)(=O)Cc4ccccc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)\\N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1ccc(cc1)CS(=O)(=O)NC(CC2CCCCC2)C(=O)N3CCCC3C(=O)NCc4ccc(cc4)C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | DJNNZKJZFCRFRX-FTJBHMTQSA-N |
