4IT

N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

Created:2021-07-09
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count3
Bond Count65
Aromatic Bond Count10
2D diagram of 4IT

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Chemical Component Summary

NameN-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-(2-oxidanylidenepyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1~{H}-indole-2-carboxamide
FormulaC23 H31 N5 O4
Molecular Weight441.523
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
SMILESCACTVS3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)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]3CCNC3=O)C=N
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C/[C@H](CC1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2cc3c([nH]2)cccc3OC
InChIInChI1.03 InChI=1S/C23H31N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11-15,18,24,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15-,18-/m0/s1
InChIKeyInChI1.03 FFNRAVWDJXOFBV-NGIQPVBXSA-N