WEO

2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide

Created:2023-10-02
Last modified:  2025-01-01

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count3
Bond Count81
Aromatic Bond Count18
2D diagram of WEO

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Chemical Component Summary

Name2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(pent-4-yn-1-yl)amino]butan-2-yl}-D-phenylalaninamide
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-azanyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-4-(4-fluorophenyl)-~{N}-pent-4-ynyl-butanamide
FormulaC34 H34 Cl2 F N5 O3
Molecular Weight650.57
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCC#C
SMILESCACTVS3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCC#C)Cc3ccc(F)cc3
SMILESOpenEye OEToolkits2.0.7C#CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N
Canonical SMILESCACTVS3.385 N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCC#C)Cc3ccc(F)cc3
Canonical SMILESOpenEye OEToolkits2.0.7 C#CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N
InChIInChI1.06 InChI=1S/C34H34Cl2FN5O3/c1-2-3-6-15-40-32(43)20-28(16-22-9-13-27(37)14-10-22)41-34(45)31(18-24-11-12-26(35)19-29(24)36)42-33(44)30(39)17-23-7-4-5-8-25(23)21-38/h1,4-5,7-14,19,28,30-31H,3,6,15-18,20,39H2,(H,40,43)(H,41,45)(H,42,44)/t28-,30+,31+/m0/s1
InChIKeyInChI1.06 WHOSZDIVBMFDIH-FAOMPSFFSA-N

Related Resource References

Resource NameReference
PubChem 172638981