WEX

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

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

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count3
Bond Count87
Aromatic Bond Count24
2D diagram of WEX

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Chemical Component Summary

Name2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(2-phenylethyl)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}-(2-phenylethyl)butanamide
FormulaC37 H36 Cl2 F N5 O3
Molecular Weight688.618
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCc1ccccc1
SMILESCACTVS3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCc3ccccc3)Cc4ccc(F)cc4
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CCNC(=O)CC(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3Cl)Cl)NC(=O)C(Cc4ccccc4C#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)NCCc3ccccc3)Cc4ccc(F)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)CCNC(=O)C[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3Cl)Cl)NC(=O)[C@@H](Cc4ccccc4C#N)N
InChIInChI1.06 InChI=1S/C37H36Cl2FN5O3/c38-29-13-12-27(32(39)21-29)20-34(45-36(47)33(42)19-26-8-4-5-9-28(26)23-41)37(48)44-31(18-25-10-14-30(40)15-11-25)22-35(46)43-17-16-24-6-2-1-3-7-24/h1-15,21,31,33-34H,16-20,22,42H2,(H,43,46)(H,44,48)(H,45,47)/t31-,33+,34+/m0/s1
InChIKeyInChI1.06 YIUXVFOFZWYOTC-HEAIWMBWSA-N

Related Resource References

Resource NameReference
PubChem 172638982