3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

C34H34N4O7 — CID 126456545

IUPAC3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
InChIInChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-
InChIKeyDPISFTABKHGYCU-SOSDAJRSSA-N
MW610.67 g/mol
LogP3.41
Rot. Bonds13

About 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (PubChem CID 126456545) has the molecular formula C34H34N4O7 and a molecular weight of 610.67 g/mol. Its IUPAC name is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
PubChem CID126456545
Molecular FormulaC34H34N4O7
Molecular Weight610.67 g/mol
Exact Mass610.24
IUPAC Name3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILESC=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O
InChIInChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-
InChIKeyDPISFTABKHGYCU-SOSDAJRSSA-N
XLogP3.41
TPSA185.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid (CID 126456545) is 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(C(=O)c4[nH]c(C=O)c(C)c4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O.
What is the InChIKey of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
The InChIKey is DPISFTABKHGYCU-SOSDAJRSSA-N. The full InChI is InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/b24-13-,26-14-.
What are the key properties of 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid?
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid has a molecular weight of 610.67 g/mol, XLogP of 3.41, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-(3-ethenyl-5-formyl-4-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid is sourced from PubChem (CID 126456545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).