A1A07

(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide

Created:2024-08-05
Last modified:  2025-01-08

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count18
2D diagram of A1A07
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Chemical Component Summary

Name(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[2-(pyridin-3-yl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)(2~{R})-3-phenyl-2-[(2~{S})-3-phenyl-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoylamino]propyl]sulfanyl-~{N}-(2-pyridin-3-ylethyl)propanamide
FormulaC29 H31 F3 N4 O3 S
Molecular Weight572.642
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCc1cccnc1
SMILESCACTVS3.385FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F
Canonical SMILESCACTVS3.385 FC(F)(F)C(=O)NCC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F
InChIInChI1.06 InChI=1S/C29H31F3N4O3S/c30-29(31,32)28(39)35-19-26(37)36-24(16-21-8-3-1-4-9-21)20-40-25(17-22-10-5-2-6-11-22)27(38)34-15-13-23-12-7-14-33-18-23/h1-12,14,18,24-25H,13,15-17,19-20H2,(H,34,38)(H,35,39)(H,36,37)/t24-,25+/m0/s1
InChIKeyInChI1.06 GEIFBNQNQIBUCF-LOSJGSFVSA-N

Related Resource References

Resource NameReference
PubChem 172640339