HQM
Summary
| Name: | (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid |
| Formula: | C28 H37 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 463.612 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S})-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C |
| InChI | InChI | 1.03 | InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | AHNMZQOTEVUTJH-DNQXCXABSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[C@H]4C[C@H]4C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[CH]4C[CH]4C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)[C@H]4C[C@H]4C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)C4CC4C(=O)O |
