I8B
Summary
| Name: | (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid |
| Formula: | C24 H28 N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 468.569 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-4-azanyl-2-[(4-methylnaphthalen-1-yl)sulfonylamino]butanoyl]amino]-3-phenyl-propanimidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H28N4O4S/c1-16-11-12-22(19-10-6-5-9-18(16)19)33(31,32)28-20(13-14-25)24(30)27-21(23(26)29)15-17-7-3-2-4-8-17/h2-12,20-21,28H,13-15,25H2,1H3,(H2,26,29)(H,27,30)/t20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | VTNCZBXJSGKDLS-SFTDATJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(c2ccccc12)[S](=O)(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc3ccccc3)C(O)=N |
| SMILES | CACTVS | 3.385 | Cc1ccc(c2ccccc12)[S](=O)(=O)N[CH](CCN)C(=O)N[CH](Cc3ccccc3)C(O)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/[C@H](Cc1ccccc1)NC(=O)[C@H](CCN)NS(=O)(=O)c2ccc(c3c2cccc3)C)\O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(c2c1cccc2)S(=O)(=O)NC(CCN)C(=O)NC(Cc3ccccc3)C(=N)O |
