A1ARA
Summary
| Name: | tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate |
| Formula: | C34 H39 F N6 O5 |
| Formal charge: | 0 |
| Formula weight: | 630.709 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl (3~{R})-3-[[5-[(~{Z})-[5-[[(1~{R})-1-(4-fluorophenyl)ethyl]carbamoyl]-2-oxidanylidene-1~{H}-indol-3-ylidene]methyl]-2,4-dimethyl-1~{H}-pyrrol-3-yl]carbamoyl]piperazine-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(cc1)C(C)NC(=O)c1ccc2NC(=O)C(=C/c3[NH]c(C)c(NC(=O)C4CN(CCN4)C(=O)OC(C)(C)C)c3C)\c2c1 |
| InChI | InChI | 1.06 | InChI=1S/C34H39FN6O5/c1-18-27(37-20(3)29(18)40-32(44)28-17-41(14-13-36-28)33(45)46-34(4,5)6)16-25-24-15-22(9-12-26(24)39-31(25)43)30(42)38-19(2)21-7-10-23(35)11-8-21/h7-12,15-16,19,28,36-37H,13-14,17H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)/t19-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | BISREQDPCIZZMG-WHLCRQNOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@H]4CN(CCN4)C(=O)OC(C)(C)C)c3C)/c2c1)c5ccc(F)cc5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH]4CN(CCN4)C(=O)OC(C)(C)C)c3C)c2c1)c5ccc(F)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1NC(=O)[C@H]2CN(CCN2)C(=O)OC(C)(C)C)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1NC(=O)C2CN(CCN2)C(=O)OC(C)(C)C)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F |
