3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid

C33H34N4O6 — CID 165360225

IUPAC3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid
SMILESC=Cc1c(C=C2NC(=O)C(CCC(=O)O)=C2C)[nH]c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C)c2C=C)c1C
InChIInChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,43)(H,38,39)(H,40,41)/b24-13-,27-15?,28-14-
InChIKeyUUFLRMFQCAHBMM-KVONFLOPSA-N
MW582.66 g/mol
LogP3.67
Rot. Bonds11

About 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid

3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid (PubChem CID 165360225) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid
PubChem CID165360225
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Name3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid
SMILESC=Cc1c(C=C2NC(=O)C(CCC(=O)O)=C2C)[nH]c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C)c2C=C)c1C
InChIInChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,43)(H,38,39)(H,40,41)/b24-13-,27-15?,28-14-
InChIKeyUUFLRMFQCAHBMM-KVONFLOPSA-N
XLogP3.67
TPSA164.71 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid (CID 165360225) is 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid is C=Cc1c(C=C2NC(=O)C(CCC(=O)O)=C2C)[nH]c(/C=c2\[nH]/c(=C\C3=NC(=O)C(CCC(=O)O)=C3C)c(C)c2C=C)c1C.
What is the InChIKey of 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid?
The InChIKey is UUFLRMFQCAHBMM-KVONFLOPSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,43)(H,38,39)(H,40,41)/b24-13-,27-15?,28-14-.
What are the key properties of 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid?
3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid has a molecular weight of 582.66 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-[(Z)-[(5Z)-5-[[4-(2-carboxyethyl)-3-methyl-5-oxopyrrol-2-yl]methylidene]-3-ethenyl-4-methylpyrrol-2-ylidene]methyl]-3-ethenyl-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-2-oxopyrrol-3-yl]propanoic acid is sourced from PubChem (CID 165360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).