EEJ
Summary
| Name: | methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate |
| Formula: | C31 H31 Cl2 N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 664.542 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[4-[3-chloranyl-6-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-[(3~{R})-1-ethanoylpiperidin-3-yl]ethyl]pyridazin-4-yl]phenyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cc(ccc1c5cc(C(NC(\C=C\c2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | QCCGVMDYTWPPFU-BONIYOLGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[C@H](C[C@H]3CCCN(C3)C(C)=O)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc(cc1)c2cc(nnc2Cl)[CH](C[CH]3CCCN(C3)C(C)=O)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCC[C@@H](C1)C[C@@H](c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCCC(C1)CC(c2cc(c(nn2)Cl)c3ccc(cc3)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl |
