QHP
Summary
| Name: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid |
| Formula: | C36 H40 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 628.778 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-3-({[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}sulfonyl)-L-alanine |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-3-(1-adamantylmethylsulfonyl)-2-[[(4-methylphenyl)methyl-(4-phenylphenyl)carbonyl-carbamoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6 |
| InChI | InChI | 1.03 | InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1 |
| InChIKey | InChI | 1.03 | OTELSGJQZGOPCK-MGSXHQMGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1 |
| SMILES | CACTVS | 3.385 | Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O |
