5IN
Summary
| Name: | N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE |
| Formula: | C28 H33 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 567.657 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(benzylsulfonyl)-D-seryl-O-benzyl-N-(4-carbamimidoylbenzyl)-L-serinamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-3-hydroxy-2-(phenylmethylsulfonylamino)propanoyl]amino]-3-phenylmethoxy-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)COCc2ccccc2)CO)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1 |
| SMILES | CACTVS | 3.341 | NC(=N)c1ccc(CNC(=O)[CH](COCc2ccccc2)NC(=O)[CH](CO)N[S](=O)(=O)Cc3ccccc3)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)COC[C@@H](C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)[C@@H](CO)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)COCC(C(=O)NCc2ccc(cc2)C(=N)N)NC(=O)C(CO)NS(=O)(=O)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | RLZYVXBJYQEXBP-RPBOFIJWSA-N |
