QHS
Summary
| Name: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid |
| Formula: | C32 H36 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 576.703 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-[(cyclohexylmethyl)sulfonyl]-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-(cyclohexylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(C(CS(CC1CCCCC1)(=O)=O)C(O)=O)C(=O)N(C(c2ccc(cc2)c3ccccc3)=O)Cc4ccc(cc4)C |
| InChI | InChI | 1.03 | InChI=1S/C32H36N2O6S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-41(39,40)21-25-8-4-2-5-9-25/h3,6-7,10-19,25,29H,2,4-5,8-9,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1 |
| InChIKey | InChI | 1.03 | TZBNSZNCLWFKOH-LJAQVGFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC2CCCCC2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC4CCCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC4CCCCC4)C(=O)O |
