WX5
Summary
| Name: | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide |
| Formula: | C26 H35 Cl N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 579.111 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H35ClN6O5S/c27-21-11-10-19(16-34)20(14-21)15-31-24(35)23-9-5-13-33(23)25(36)22(8-4-12-30-26(28)29)32-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,32,34H,4-5,8-9,12-13,15-17H2,(H,31,35)(H4,28,29,30)/t22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | LWHZTVPXBHYWTP-PKTZIBPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccc3CO |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CO)Cl)NS(=O)(=O)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCCC2C(=O)NCc3cc(ccc3CO)Cl |
