2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid

C37H40N4O11 — CID 131752318

About 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid

2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid (PubChem CID 131752318) has the molecular formula C37H40N4O11 and a molecular weight of 716.74 g/mol. Its IUPAC name is 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
• PubChem CID: 131752318
• Molecular Formula: C37H40N4O11
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.27
• IUPAC Name: 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid
• SMILES: C=CC1=C(C)C(Cc2[nH]c(C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)C3C(=O)O)c(CCC(=O)O)c2C)NC1=O
• InChI: InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)
• InChIKey: GVQYIMKPSDOTAH-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 248.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid?

The IUPAC name of 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid (CID 131752318) is 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid?

The canonical SMILES for 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid is C=CC1=C(C)C(Cc2[nH]c(C3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCOC(=O)CC(=O)O)c(C)c4C(=O)C3C(=O)O)c(CCC(=O)O)c2C)NC1=O.

What is the InChIKey of 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid?

The InChIKey is GVQYIMKPSDOTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51).

What are the key properties of 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid?

2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid has a molecular weight of 716.74 g/mol, XLogP of 3.15, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(2-carboxyacetyl)oxyethyl]-5-formyl-4-methyl-1H-pyrrol-2-yl]methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrole-5-carboxylic acid is sourced from PubChem (CID 131752318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).