1RR
Summary
| Name: | N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide |
| Formula: | C38 H47 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 685.809 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yl)oxy-pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N5C(C(=O)NC1(C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2ccccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1 |
| InChIKey | InChI | 1.03 | YRUPMLSBJQBAAC-LSSONSMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5 |
| SMILES | CACTVS | 3.370 | COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(O)=O)cc(nc2c1)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C |
