YWJ

4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide

Created:2021-04-01
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count3
Bond Count70
Aromatic Bond Count10
2D diagram of YWJ

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Chemical Component Summary

Name4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)4-methoxy-~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-3-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]pentan-2-yl]-1~{H}-indole-2-carboxamide
FormulaC25 H34 N4 O5
Molecular Weight470.561
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O
SMILESCACTVS3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCCNC3=O)C(C)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C(=O)C)NC(=O)c2cc3c([nH]2)cccc3OC
Canonical SMILESCACTVS3.385 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(C)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C)NC(=O)c2cc3c([nH]2)cccc3OC
InChIInChI1.03 InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1
InChIKeyInChI1.03 HDPZWFCIPQRUTJ-VDGAXYAQSA-N

Related Resource References

Resource NameReference
PubChem 156009093