QLS
Summary
| Name: | methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate |
| Formula: | C28 H27 Cl F3 N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 630.021 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | methyl ~{N}-[(9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(trifluoromethyl)-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15-pentaen-5-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F)(F)F)c4cc(Cl)ccc4n5nnnc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H27ClF3N9O3/c1-44-27(43)35-18-8-9-19-21(13-18)36-24(28(30,31)32)5-3-2-4-20(26-33-14-22(19)38-26)37-25(42)11-6-16-12-17(29)7-10-23(16)41-15-34-39-40-41/h6-15,20,24,36H,2-5H2,1H3,(H,33,38)(H,35,43)(H,37,42)/b11-6+/t20-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | UXHSEEJCQYWDBB-UENHJXRBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1 |
| SMILES | CACTVS | 3.385 | COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)N[C@H](CCCC[C@@H](c3[nH]c2cn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(CCCCC(c3[nH]c2cn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)C(F)(F)F |
