WF2

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

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

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count3
Bond Count95
Aromatic Bond Count18
2D diagram of WF2

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Chemical Component Summary

Name2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[4-(pyrrolidin-1-yl)butyl]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}-(4-pyrrolidin-1-ylbutyl)butanamide
FormulaC37 H43 Cl2 F N6 O3
Molecular Weight709.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN1CCCC1
SMILESCACTVS3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCCN4CCCC4)N)C#N
Canonical SMILESCACTVS3.385 N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCCCCN3CCCC3)Cc4ccc(F)cc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCCN4CCCC4)N)C#N
InChIInChI1.06 InChI=1S/C37H43Cl2FN6O3/c38-29-12-11-27(32(39)22-29)21-34(45-36(48)33(42)20-26-7-1-2-8-28(26)24-41)37(49)44-31(19-25-9-13-30(40)14-10-25)23-35(47)43-15-3-4-16-46-17-5-6-18-46/h1-2,7-14,22,31,33-34H,3-6,15-21,23,42H2,(H,43,47)(H,44,49)(H,45,48)/t31-,33+,34+/m0/s1
InChIKeyInChI1.06 WDQOFWBPRQUHNY-HEAIWMBWSA-N