3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C35H42N4O10 — CID 15088501

About 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 15088501) has the molecular formula C35H42N4O10 and a molecular weight of 678.74 g/mol. Its IUPAC name is 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 15088501
• Molecular Formula: C35H42N4O10
• Molecular Weight: 678.74 g/mol
• Exact Mass: 678.29
• IUPAC Name: 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: COC(=O)C1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)C1c1[nH]c(CC2NC(=O)C(C(O)CO)=C2C)c(C)c1CCC(=O)O
• InChI: InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)
• InChIKey: INOJDBSSBUQCKE-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 234.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.74
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 15088501) is 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is COC(=O)C1C(=O)c2c([nH]c(Cc3[nH]c(C=O)c(C)c3CCO)c2C)C1c1[nH]c(CC2NC(=O)C(C(O)CO)=C2C)c(C)c1CCC(=O)O.

What is the InChIKey of 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is INOJDBSSBUQCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45).

What are the key properties of 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 678.74 g/mol, XLogP of 1.38, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-2-[2-[[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-methoxycarbonyl-3-methyl-4-oxo-5,6-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 15088501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).