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

C33H32N4O7-2 — CID 126961156

IUPAC3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILESC=CC1=C(C)/C(=C\c2[nH]c(C(=O)c3[nH]c(/C=C4/NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O
InChIInChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13+,26-14+
InChIKeyULCYRFMKALIVKM-OHQCDDMMSA-L
MW596.64 g/mol
LogP1.81
Rot. Bonds12

About 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate (PubChem CID 126961156) 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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
PubChem CID126961156
Molecular FormulaC33H32N4O7-2
Molecular Weight596.64 g/mol
Exact Mass596.23
IUPAC Name3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate
SMILESC=CC1=C(C)/C(=C\c2[nH]c(C(=O)c3[nH]c(/C=C4/NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O
InChIInChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13+,26-14+
InChIKeyULCYRFMKALIVKM-OHQCDDMMSA-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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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Related Compounds

CID 5280352
CID 5280352
CID 5280353
CID 5280353
CID 5315455
CID 5315455
CID 440784
CID 440784
CID 21252250
CID 21252250
CID 5353439
CID 5353439
CID 121893
CID 121893
CID 5280865
CID 5280865
CID 26818
CID 26818
CID 6433298
CID 6433298
CID 5941884
CID 5941884
CID 5795125
CID 5795125

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate (CID 126961156) is 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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(=C\c2[nH]c(C(=O)c3[nH]c(/C=C4/NC(=O)C(C)=C4CCC(=O)[O-])c(CCC(=O)[O-])c3C)c(C)c2C=C)NC1=O.
What is the InChIKey of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate?
The InChIKey is ULCYRFMKALIVKM-OHQCDDMMSA-L. The full InChI is InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13+,26-14+.
What are the key properties of 3-[(2E)-2-[[3-(2-carboxylatoethyl)-5-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-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-[4-ethenyl-5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carbonyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate is sourced from PubChem (CID 126961156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).