QLS

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

Created: 2019-11-15
Last modified:  2020-01-29

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count75
Aromatic Bond Count22
2D diagram of QLS
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Chemical Component Summary

Namemethyl [(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
Systematic Name (OpenEye OEToolkits)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
FormulaC28 H27 Cl F3 N9 O3
Molecular Weight630.021
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F)(F)F)c4cc(Cl)ccc4n5nnnc5
SMILESCACTVS3.385COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1
SMILESOpenEye OEToolkits2.0.6COC(=O)Nc1ccc-2c(c1)NC(CCCCC(c3[nH]c2cn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)C(F)(F)F
Canonical SMILESCACTVS3.385 COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1
Canonical SMILESOpenEye OEToolkits2.0.6 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
InChIInChI1.03 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
InChIKeyInChI1.03 UXHSEEJCQYWDBB-UENHJXRBSA-N

Related Resource References

Resource NameReference
PubChem 117828744