D6J
Summary
| Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide |
| Formula: | C29 H35 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 549.684 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H35N5O4S/c1-3-26(28(35)32-19-22-14-16-24(17-15-22)27(30)31)34(2)29(36)25(18-21-10-6-4-7-11-21)33-39(37,38)20-23-12-8-5-9-13-23/h4-17,25-26,33H,3,18-20H2,1-2H3,(H3,30,31)(H,32,35)/t25-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | OVCZZMWCFCLIPI-FTJBHMTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](N(C)C(=O)[C@@H](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | CC[CH](N(C)C(=O)[CH](Cc1ccccc1)N[S](=O)(=O)Cc2ccccc2)C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C(=O)NCc1ccc(cc1)C(=N)N)N(C)C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3 |
