3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid

C35H42N4O7 — CID 46861555

About 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid

3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid (PubChem CID 46861555) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid
• PubChem CID: 46861555
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid
• SMILES: C=CC1=C(C)/C(=C/C2NC(C3=C4NC(Cc5[nH]c(C=O)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O
• InChI: InChI=1S/C35H42N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21-22,24,30-31,36-38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-/t17-,21-,22?,24?,30+,31?/m0/s1
• InChIKey: OARHWODKTWCTCZ-RVRSOKHXSA-N
• XLogP: 3.13
• TPSA: 166.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	5
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 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid (CID 46861555) is 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid is C=CC1=C(C)/C(=C/C2NC(C3=C4NC(Cc5[nH]c(C=O)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O.

What is the InChIKey of 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid?

The InChIKey is OARHWODKTWCTCZ-RVRSOKHXSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21-22,24,30-31,36-38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/b23-12-/t17-,21-,22?,24?,30+,31?/m0/s1.

What are the key properties of 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid?

3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid has a molecular weight of 630.74 g/mol, XLogP of 3.13, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-2,5-dihydro-1H-cyclopenta[b]pyrrol-6-yl]-4-methylpyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 46861555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).