6EE

(betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide

Created:2016-03-22
Last modified:  2016-05-18

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count4
Bond Count79
Aromatic Bond Count18
2D diagram of 6EE
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Chemical Component Summary

Name(betaS)-4-chloro-beta-(3,5-difluorophenyl)-N-(5-fluoro-4-{2-[(2R,5S)-5-({[(2,2,2-trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-yl]ethyl}pyridin-3-yl)-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)[(3~{S},6~{R})-6-[2-[3-[[(2~{S},3~{S})-2-azanyl-3-[3,5-bis(fluoranyl)phenyl]-3-(4-chlorophenyl)propanoyl]amino]-5-fluoranyl-pyridin-4-yl]ethyl]morpholin-3-yl]methyl ~{N}-[2,2,2-tris(fluoranyl)ethyl]carbamate
FormulaC30 H30 Cl F6 N5 O4
Molecular Weight674.034
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F
SMILESCACTVS3.385N[CH]([CH](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl
Canonical SMILESCACTVS3.385 N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)Nc3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F)F)N)Cl
InChIInChI1.03 InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1
InChIKeyInChI1.03 OUUHZXOSBUCFJO-ZKBLBJRCSA-N

Related Resource References

Resource NameReference
PubChem 86578079
ChEMBL CHEMBL3828743