3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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

C35H38N4O8 — CID 46191784

About 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 46191784) has the molecular formula C35H38N4O8 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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: 46191784
• Molecular Formula: C35H38N4O8
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.27
• IUPAC Name: 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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: C=CC1=C(C)/C(=C/c2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)OC)c(CCC(=O)O)c2C)NC1=O
• InChI: InChI=1S/C35H38N4O8/c1-7-19-15(2)23(39-34(19)45)12-22-17(4)21(8-9-27(42)43)31(37-22)29-30(35(46)47-6)33(44)28-18(5)24(38-32(28)29)13-25-20(10-11-40)16(3)26(14-41)36-25/h7,12,14,29-30,36-38,40H,1,8-11,13H2,2-6H3,(H,39,45)(H,42,43)/b23-12-/t29-,30+/m1/s1
• InChIKey: UUNZFGFCOLSBQQ-MDMGAENESA-N
• XLogP: 3.64
• TPSA: 194.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 46191784) is 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 C=CC1=C(C)/C(=C/c2[nH]c([C@@H]3c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCO)c(C)c4C(=O)[C@H]3C(=O)OC)c(CCC(=O)O)c2C)NC1=O.

What is the InChIKey of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 UUNZFGFCOLSBQQ-MDMGAENESA-N. The full InChI is InChI=1S/C35H38N4O8/c1-7-19-15(2)23(39-34(19)45)12-22-17(4)21(8-9-27(42)43)31(37-22)29-30(35(46)47-6)33(44)28-18(5)24(38-32(28)29)13-25-20(10-11-40)16(3)26(14-41)36-25/h7,12,14,29-30,36-38,40H,1,8-11,13H2,2-6H3,(H,39,45)(H,42,43)/b23-12-/t29-,30+/m1/s1.

What are the key properties of 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 642.71 g/mol, XLogP of 3.64, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5S,6R)-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 46191784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).