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

C33H36N4O6 — CID 91404314

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

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 91404314) has the molecular formula C33H36N4O6 and a molecular weight of 584.67 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 91404314
• Molecular Formula: C33H36N4O6
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.26
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: C=Cc1c(O)[nH]c(=Cc2[nH]c(Cc3[nH]c(C=c4[nH]c(O)c(C=C)c4=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)c1=C
• InChI: InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-37,42-43H,1-4,9-12,15H2,5-6H3,(H,38,39)(H,40,41)
• InChIKey: IKXVQRXXZAVFOE-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 178.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 91404314) is 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is C=Cc1c(O)[nH]c(=Cc2[nH]c(Cc3[nH]c(C=c4[nH]c(O)c(C=C)c4=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)c1=C.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is IKXVQRXXZAVFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-37,42-43H,1-4,9-12,15H2,5-6H3,(H,38,39)(H,40,41).

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 584.67 g/mol, XLogP of 2.42, 12 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethenyl-5-hydroxy-3-methylidene-1H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 91404314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).