WDF

2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide

Created:2023-10-02
Last modified:  2025-01-15

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Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count3
Bond Count88
Aromatic Bond Count18
2D diagram of WDF

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Chemical Component Summary

Name2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
Systematic Name (OpenEye OEToolkits)(3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-chloranyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-~{N}-[4-(dimethylamino)butyl]-4-(4-fluorophenyl)butanamide
FormulaC35 H39 Cl3 F N5 O3
Molecular Weight703.073
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C
SMILESCACTVS3.385CN(C)CCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](Cl)Cc3ccccc3C#N
SMILESOpenEye OEToolkits2.0.7CN(C)CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)Cl
Canonical SMILESCACTVS3.385 CN(C)CCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)Cl
InChIInChI1.06 InChI=1S/C35H39Cl3FN5O3/c1-44(2)16-6-5-15-41-33(45)21-29(17-23-9-13-28(39)14-10-23)42-35(47)32(19-25-11-12-27(36)20-30(25)37)43-34(46)31(38)18-24-7-3-4-8-26(24)22-40/h3-4,7-14,20,29,31-32H,5-6,15-19,21H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/t29-,31+,32+/m0/s1
InChIKeyInChI1.06 MNUPUCOFSLSMLT-JIZBBPSKSA-N