3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate

C34H32N4O7-2 — CID 126961186

IUPAC3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate
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)/p-2/b24-13+,26-14+
InChIKeyDPISFTABKHGYCU-GRMGBYEUSA-L
MW608.65 g/mol
LogP0.74
Rot. Bonds13

About 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate

3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate (PubChem CID 126961186) has the molecular formula C34H32N4O7-2 and a molecular weight of 608.65 g/mol. Its IUPAC name is 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate.

Molecular Properties

Compound Name3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate
PubChem CID126961186
Molecular FormulaC34H32N4O7-2
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Name3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate
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)/p-2/b24-13+,26-14+
InChIKeyDPISFTABKHGYCU-GRMGBYEUSA-L
XLogP0.74
TPSA191.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate with MolForge

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Related Compounds

Bilirubin
CID 5280352
Biliverdine Ix Alpha
CID 5280353
3-((2E,5E)-2-((3-(2-carboxyethyl)-5-((E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl)-4-methyl-1H-pyrrol-2-yl)methylidene)-5-((4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene)-4-methylpyrrol-3-yl)propanoic acid
CID 5315455
Npc319824
CID 440784
(4E,15Z)-Bilirubin IXalpha
CID 21252250
Biliverdin
CID 5353439
Mesobilirubin
CID 5941884
Protoporphyrinogen(2-)
CID 20849104
Bilirubin XIIIalpha
CID 6508737
Bilirubindimethylester
CID 16414150
Dehydrobilirubin
CID 6183357
Biliverdine (Technical Grade)
CID 66588766

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate?
The IUPAC name of 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate (CID 126961186) is 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate.
What is the SMILES notation for 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate?
The canonical SMILES for 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate 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-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate?
The InChIKey is DPISFTABKHGYCU-GRMGBYEUSA-L. 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)/p-2/b24-13+,26-14+.
What are the key properties of 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate?
3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate has a molecular weight of 608.65 g/mol, XLogP of 0.74, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,5E)-2-[[3-(2-carboxylatoethyl)-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]propanoate is sourced from PubChem (CID 126961186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).