FJG
Summary
| Name: | trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid |
| Formula: | C30 H36 F3 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 591.685 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 3-[[4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-[[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]carbamoyl]phenyl]-1,3-thiazol-2-yl]carbonylamino]cyclobutane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(C1(C)CC1)cc(cc(C(NC(C)C(F)(F)F)=O)c2)c4c(nc(C(NC3CC(C3)C(O)=O)=O)s4)CC5CCCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C30H36F3N3O4S/c1-16(30(31,32)33)34-25(37)19-11-18(12-21(13-19)29(2)8-9-29)24-23(10-17-6-4-3-5-7-17)36-27(41-24)26(38)35-22-14-20(15-22)28(39)40/h11-13,16-17,20,22H,3-10,14-15H2,1-2H3,(H,34,37)(H,35,38)(H,39,40)/t16-,20-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | PSFPATVFAWGHAJ-BSLALVQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[C@H]5C[C@@H](C5)C(O)=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[CH]5C[CH](C5)C(O)=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](C(F)(F)F)NC(=O)c1cc(cc(c1)C2(CC2)C)c3c(nc(s3)C(=O)NC4CC(C4)C(=O)O)CC5CCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(F)(F)F)NC(=O)c1cc(cc(c1)C2(CC2)C)c3c(nc(s3)C(=O)NC4CC(C4)C(=O)O)CC5CCCCC5 |
