methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate

C41H42N6O9 — CID 142617340

IUPACmethyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5Cc6ccccc6N5C)c(C=O)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C41H42N6O9/c1-46-23-29(20-33(46)40(51)45-28-11-12-34-26(16-28)18-37(56-34)41(52)42-14-13-39(50)54-4)44-38(49)10-7-15-55-36-21-31(27(24-48)19-35(36)53-3)43-22-30-17-25-8-5-6-9-32(25)47(30)2/h5-6,8-9,11-12,16,18-24,30H,7,10,13-15,17H2,1-4H3,(H,42,52)(H,44,49)(H,45,51)/b43-22+
InChIKeyLIFGXYJAAARUJN-RYYXGZFZSA-N
MW762.82 g/mol
LogP5.70
Rot. Bonds16

About methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate

methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate (PubChem CID 142617340) has the molecular formula C41H42N6O9 and a molecular weight of 762.82 g/mol. Its IUPAC name is methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
PubChem CID142617340
Molecular FormulaC41H42N6O9
Molecular Weight762.82 g/mol
Exact Mass762.30
IUPAC Namemethyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5Cc6ccccc6N5C)c(C=O)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C41H42N6O9/c1-46-23-29(20-33(46)40(51)45-28-11-12-34-26(16-28)18-37(56-34)41(52)42-14-13-39(50)54-4)44-38(49)10-7-15-55-36-21-31(27(24-48)19-35(36)53-3)43-22-30-17-25-8-5-6-9-32(25)47(30)2/h5-6,8-9,11-12,16,18-24,30H,7,10,13-15,17H2,1-4H3,(H,42,52)(H,44,49)(H,45,51)/b43-22+
InChIKeyLIFGXYJAAARUJN-RYYXGZFZSA-N
XLogP5.70
TPSA182.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.82
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237096
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237281
4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
CID 145279784
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 153489245
4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzofuran-5-yl]-1-methylimidazole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzofuran-5-yl]imidazole-2-carboxamide;4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-9-yl]oxy]butanoylamino]-1-methyl-N-[2-[[3-oxo-3-(3-propoxypropylamino)propyl]carbamoyl]-1-benzothiophen-5-yl]pyrrole-2-carboxamide;tetrakis(yttrium)
CID 162288460
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
CID 129237386
methyl 3-[[5-[(1,4-dimethylimidazole-2-carbonyl)amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 157168866
tert-butyl N-(5-formyl-1-methylpyrrol-3-yl)carbamate;methyl 3-[[5-(methylamino)-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617355
4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
CID 145236794
methyl 5-[[4-[4-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 142617252
4-[4-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-[2-[[3-[3-(ethylideneamino)oxypropylamino]-3-oxopropyl]carbamoyl]-1-benzothiophen-5-yl]-1-methylpyrrole-2-carboxamide
CID 162288451

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate (CID 142617340) is methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5Cc6ccccc6N5C)c(C=O)cc4OC)cn3C)ccc2o1.
What is the InChIKey of methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
The InChIKey is LIFGXYJAAARUJN-RYYXGZFZSA-N. The full InChI is InChI=1S/C41H42N6O9/c1-46-23-29(20-33(46)40(51)45-28-11-12-34-26(16-28)18-37(56-34)41(52)42-14-13-39(50)54-4)44-38(49)10-7-15-55-36-21-31(27(24-48)19-35(36)53-3)43-22-30-17-25-8-5-6-9-32(25)47(30)2/h5-6,8-9,11-12,16,18-24,30H,7,10,13-15,17H2,1-4H3,(H,42,52)(H,44,49)(H,45,51)/b43-22+.
What are the key properties of methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate?
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate has a molecular weight of 762.82 g/mol, XLogP of 5.70, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate is sourced from PubChem (CID 142617340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).