WDQ

2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]amino}butan-2-yl]-D-phenylalaninamide

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count86
Chiral Atom Count3
Bond Count89
Aromatic Bond Count24
2D diagram of WDQ

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-1-(4-fluorophenyl)-4-oxo-4-{[3-(pyridin-3-yl)propyl]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}-(3-pyridin-3-ylpropyl)butanamide
FormulaC37 H37 Cl2 F N6 O3
Molecular Weight703.632
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCc1cccnc1
SMILESCACTVS3.385N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCc3cccnc3)Cc4ccc(F)cc4
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCc4cccnc4)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)NCCCc3cccnc3)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)NCCCc4cccnc4)N)C#N
InChIInChI1.06 InChI=1S/C37H37Cl2FN6O3/c38-29-12-11-27(32(39)20-29)19-34(46-36(48)33(42)18-26-7-1-2-8-28(26)22-41)37(49)45-31(17-24-9-13-30(40)14-10-24)21-35(47)44-16-4-6-25-5-3-15-43-23-25/h1-3,5,7-15,20,23,31,33-34H,4,6,16-19,21,42H2,(H,44,47)(H,45,49)(H,46,48)/t31-,33+,34+/m0/s1
InChIKeyInChI1.06 NFTGBANRPYFIJR-HEAIWMBWSA-N

Related Resource References

Resource NameReference
PubChem 172676823