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

C34H43N7O7 — CID 129237508

IUPAC4-[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
SMILESCOc1cc(C)c(/N=C/C2CCCN2C=O)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)n(C)c2)n(C)c1
InChIInChI=1S/C34H43N7O7/c1-23-15-30(46-4)31(18-27(23)35-19-26-7-5-9-41(26)22-42)48-12-6-8-32(43)36-24-16-28(38(2)20-24)33(44)37-25-17-29(39(3)21-25)34(45)40-10-13-47-14-11-40/h15-22,26H,5-14H2,1-4H3,(H,36,43)(H,37,44)/b35-19+
InChIKeyNWUGCRGBNDMQBH-XZYGTATASA-N
MW661.76 g/mol
LogP3.53
Rot. Bonds13

About 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

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 (PubChem CID 129237508) has the molecular formula C34H43N7O7 and a molecular weight of 661.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID129237508
Molecular FormulaC34H43N7O7
Molecular Weight661.76 g/mol
Exact Mass661.32
IUPAC Name4-[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
SMILESCOc1cc(C)c(/N=C/C2CCCN2C=O)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)n(C)c2)n(C)c1
InChIInChI=1S/C34H43N7O7/c1-23-15-30(46-4)31(18-27(23)35-19-26-7-5-9-41(26)22-42)48-12-6-8-32(43)36-24-16-28(38(2)20-24)33(44)37-25-17-29(39(3)21-25)34(45)40-10-13-47-14-11-40/h15-22,26H,5-14H2,1-4H3,(H,36,43)(H,37,44)/b35-19+
InChIKeyNWUGCRGBNDMQBH-XZYGTATASA-N
XLogP3.53
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237281
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
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-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
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-[[(3S)-3,4-diethyl-7-methoxy-5-oxo-3H-1,4-benzodiazepin-8-yl]oxy]butanoylamino]-1-methyl-N-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 146554136
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
4-acetamido-N-[3-[[4-[[4-[4-[[(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl]-1-methylpyrrole-2-carboxamide
CID 58945340
4-[5-[(2-formyl-3,4,7,8-tetrahydro-1H-isoquinolin-3-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoic acid
CID 142617323
2-N,7-N-bis[1-methyl-5-[[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-9,10-dihydrophenanthrene-2,7-dicarboxamide
CID 101065003
N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
CID 145424983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(/N=C/C2CCCN2C=O)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)n(C)c2)n(C)c1.
What is the InChIKey of 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?
The InChIKey is NWUGCRGBNDMQBH-XZYGTATASA-N. The full InChI is InChI=1S/C34H43N7O7/c1-23-15-30(46-4)31(18-27(23)35-19-26-7-5-9-41(26)22-42)48-12-6-8-32(43)36-24-16-28(38(2)20-24)33(44)37-25-17-29(39(3)21-25)34(45)40-10-13-47-14-11-40/h15-22,26H,5-14H2,1-4H3,(H,36,43)(H,37,44)/b35-19+.
What are the key properties of 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?
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 has a molecular weight of 661.76 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129237508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).