3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid

HCID 440786

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Basic information

CAS: 3947-38-4
Standard SMILES: C=CC1=C(C)C(CC2=NC(=Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O
InChIKey: DOKCNDVEPDZOJQ-UHFFFAOYSA-N
Molecular formula: C33H40N4O6
Average molar mass: 588.7 g/mol
Monoisotopic mass: 588.29478501

Names & identifiers

Preferred name: 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
IUPAC: 3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
English name: 3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Molecular formula: C33H40N4O6
Molecular weight: 0

Names & synonyms

3947-38-4SCHEMBL21594808DTXSID803315263-{2-({3-(2-Carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl}methylene)-4-methyl-5-[(3-methyl-5-oxo-4-vinyl-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2H-pyrrol-3-yl}propanoic acid3-{2-({3-(2-Carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-2H-pyrrol-2-ylidene}methyl)-5-[(3-ethyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl}propanoic acidD-Urobilin3-[2-[(E)-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-2-ylidene]methyl]-5-[(3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

Database identifiers

CAS: 3947-38-4

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 161 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 13
Heavy atoms: 43
Formal charge: 0
Complexity: 1,380

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