3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate

C34H32N4O7-2 — CID 126961076

IUPAC3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N=C1/C=c1/[nH]/c(=C/C2N=C(C(=O)c3[nH]c(C=O)c(C=C)c3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C
InChIInChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,35,37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13+,26-14+
InChIKeyRWGFKGVGWDILAR-GRMGBYEUSA-L
MW608.65 g/mol
LogP0.70
Rot. Bonds13

About 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate

3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate (PubChem CID 126961076) has the molecular formula C34H32N4O7-2 and a molecular weight of 608.65 g/mol. Its IUPAC name is 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Name3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate
PubChem CID126961076
Molecular FormulaC34H32N4O7-2
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Name3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N=C1/C=c1/[nH]/c(=C/C2N=C(C(=O)c3[nH]c(C=O)c(C=C)c3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C
InChIInChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,35,37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13+,26-14+
InChIKeyRWGFKGVGWDILAR-GRMGBYEUSA-L
XLogP0.70
TPSA187.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.65
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate with MolForge

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Related Compounds

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
Biliverdin
CID 5353439
3,18-Diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropionic acid
CID 6433298
3,18-diethyl-1,4,5,15,16,19,22,24-octahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid
CID 5795125
Bilirubindimethylester
CID 16414150
Dehydrobilirubin
CID 6183357
Biliverdine (Technical Grade)
CID 66588766
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-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methylpyrrol-3-yl]propanoic acid
CID 440785
(Z,Z)-bilirubin-IX alpha
CID 7067843
Npc79746
CID 25245769
15,16-Dihydrobiliverdin
CID 443316

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate?
The IUPAC name of 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate (CID 126961076) is 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate.
What is the SMILES notation for 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate?
The canonical SMILES for 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate is C=CC1=C(C)C(=O)N=C1/C=c1/[nH]/c(=C/C2N=C(C(=O)c3[nH]c(C=O)c(C=C)c3C)C(C)=C2CCC(=O)[O-])c(CCC(=O)[O-])c1C.
What is the InChIKey of 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate?
The InChIKey is RWGFKGVGWDILAR-GRMGBYEUSA-L. The full InChI is InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,35,37H,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-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate?
3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate has a molecular weight of 608.65 g/mol, XLogP of 0.70, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[(5E)-3-(2-carboxylatoethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-2-ylidene]methyl]-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-2H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 126961076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).