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

C34H32N4O7-2 — CID 126456546

IUPAC3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]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/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13-,26-14-
InChIKeyPWYQXTMTYPLREX-SOSDAJRSSA-L
MW608.65 g/mol
LogP0.74
Rot. Bonds13

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

3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (PubChem CID 126456546) has the molecular formula C34H32N4O7-2 and a molecular weight of 608.65 g/mol. Its IUPAC name is 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Name3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
PubChem CID126456546
Molecular FormulaC34H32N4O7-2
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Name3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]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/h7-8,13-15,35-37H,1-2,9-12H2,3-6H3,(H,40,41)(H,42,43)/p-2/b24-13-,26-14-
InChIKeyPWYQXTMTYPLREX-SOSDAJRSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The IUPAC name of 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate (CID 126456546) is 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate.
What is the SMILES notation for 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The canonical SMILES for 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is C=CC1=C(C)C(=O)N=C1/C=c1\[nH]/c(=C\c2[nH]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-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
The InChIKey is PWYQXTMTYPLREX-SOSDAJRSSA-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/h7-8,13-15,35-37H,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-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate?
3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-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-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-(4-ethenyl-5-formyl-3-methyl-1H-pyrrole-2-carbonyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate is sourced from PubChem (CID 126456546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).