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

C33H32N4O7-2 — CID 126961125

IUPAC3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N/C1=C/c1[nH]c(C(=O)c2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C
InChIInChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-2/b24-13+,26-14+
InChIKeyPKYGGJJSPHKEPX-GRMGBYEUSA-L
MW596.64 g/mol
LogP1.81
Rot. Bonds12

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

3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate (PubChem CID 126961125) has the molecular formula C33H32N4O7-2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate.

Molecular Properties

Compound Name3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
PubChem CID126961125
Molecular FormulaC33H32N4O7-2
Molecular Weight596.64 g/mol
Exact Mass596.23
IUPAC Name3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILESC=CC1=C(C)C(=O)N/C1=C/c1[nH]c(C(=O)c2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C
InChIInChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-2/b24-13+,26-14+
InChIKeyPKYGGJJSPHKEPX-GRMGBYEUSA-L
XLogP1.81
TPSA187.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate?
The IUPAC name of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate (CID 126961125) is 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate.
What is the SMILES notation for 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate?
The canonical SMILES for 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate is C=CC1=C(C)C(=O)N/C1=C/c1[nH]c(C(=O)c2[nH]c(/C=C3/NC(=O)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)c(C=C)c1C.
What is the InChIKey of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate?
The InChIKey is PKYGGJJSPHKEPX-GRMGBYEUSA-L. The full InChI is InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-2/b24-13+,26-14+.
What are the key properties of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate?
3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate has a molecular weight of 596.64 g/mol, XLogP of 1.81, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[3-ethenyl-5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate is sourced from PubChem (CID 126961125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).