N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide

C37H44N6O7 — CID 129237281

IUPACN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C=O)c(C)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C37H44N6O7/c1-6-42(7-2)37(47)34-18-25-17-26(12-13-31(25)50-34)40-36(46)30-19-27(22-41(30)4)39-35(45)11-9-15-49-33-20-29(24(3)16-32(33)48-5)38-21-28-10-8-14-43(28)23-44/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+
InChIKeyWGGQQXRTNCUWJR-BBUXEPKYSA-N
MW684.79 g/mol
LogP5.94
Rot. Bonds15

About N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 129237281) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
PubChem CID129237281
Molecular FormulaC37H44N6O7
Molecular Weight684.79 g/mol
Exact Mass684.33
IUPAC NameN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C=O)c(C)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C37H44N6O7/c1-6-42(7-2)37(47)34-18-25-17-26(12-13-31(25)50-34)40-36(46)30-19-27(22-41(30)4)39-35(45)11-9-15-49-33-20-29(24(3)16-32(33)48-5)38-21-28-10-8-14-43(28)23-44/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+
InChIKeyWGGQQXRTNCUWJR-BBUXEPKYSA-N
XLogP5.94
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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
4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 129237508
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
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
N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-2-hydroxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide;N-methylaniline
CID 178056483
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
4-[4-[5-[(1-formylpiperidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[6-[4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]-3-pyridinyl]imidazole-2-carboxamide
CID 166963130
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
2-amino-3-methylbutanal;4-[2-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-4-methylphenoxy]-N-(5-formyl-1-methylpyrrol-3-yl)butanamide;methanol;2-(methylamino)-N-[4-(methylamino)phenyl]acetamide
CID 178056449
4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butylamino]-N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-1-methylpyrrole-2-carboxamide
CID 137356750
5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 145325711

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 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) is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide is CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C=O)c(C)cc4OC)cn3C)ccc2o1.
What is the InChIKey of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The InChIKey is WGGQQXRTNCUWJR-BBUXEPKYSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-6-42(7-2)37(47)34-18-25-17-26(12-13-31(25)50-34)40-36(46)30-19-27(22-41(30)4)39-35(45)11-9-15-49-33-20-29(24(3)16-32(33)48-5)38-21-28-10-8-14-43(28)23-44/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+.
What are the key properties of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 684.79 g/mol, XLogP of 5.94, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 129237281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).