A1A06

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

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

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count2
Bond Count76
Aromatic Bond Count18
2D diagram of A1A06
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Chemical Component Summary

Name(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-{[N-(trifluoroacetyl)glycyl]amino}propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]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}-(3-pyridin-3-ylpropyl)propanamide
FormulaC30 H33 F3 N4 O3 S
Molecular Weight586.668
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(=O)NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1
SMILESCACTVS3.385FC(F)(F)C(=O)NCC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)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)NCCCc2cccnc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)C(F)(F)F
InChIInChI1.06 InChI=1S/C30H33F3N4O3S/c31-30(32,33)29(40)36-20-27(38)37-25(17-22-9-3-1-4-10-22)21-41-26(18-23-11-5-2-6-12-23)28(39)35-16-8-14-24-13-7-15-34-19-24/h1-7,9-13,15,19,25-26H,8,14,16-18,20-21H2,(H,35,39)(H,36,40)(H,37,38)/t25-,26+/m0/s1
InChIKeyInChI1.06 DWYGERMVFBUIQJ-IZZNHLLZSA-N

Related Resource References

Resource NameReference
PubChem 172640340