3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

C35H42N4O5 — CID 138969841

About 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid

3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid (PubChem CID 138969841) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
• PubChem CID: 138969841
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid
• SMILES: C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCC)c(C)c4C(=O)[C@@H]3C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O
• InChI: InChI=1S/C35H42N4O5/c1-8-10-22-17(4)28(15-40)36-27(22)14-26-19(6)31-33(38-26)30(20(7)34(31)43)32-23(11-12-29(41)42)18(5)24(37-32)13-25-16(3)21(9-2)35(44)39-25/h9,15,18,20,23,25,36,38H,2,8,10-14H2,1,3-7H3,(H,39,44)(H,41,42)/b32-30-/t18-,20+,23-,25?/m0/s1
• InChIKey: XFUXEBKHTAHDRP-LZDNKROKSA-N
• XLogP: 5.82
• TPSA: 144.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid (CID 138969841) is 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid is C=CC1=C(C)C(CC2=N/C(=C3\c4[nH]c(Cc5[nH]c(C=O)c(C)c5CCC)c(C)c4C(=O)[C@@H]3C)[C@@H](CCC(=O)O)[C@@H]2C)NC1=O.

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

The InChIKey is XFUXEBKHTAHDRP-LZDNKROKSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-8-10-22-17(4)28(15-40)36-27(22)14-26-19(6)31-33(38-26)30(20(7)34(31)43)32-23(11-12-29(41)42)18(5)24(37-32)13-25-16(3)21(9-2)35(44)39-25/h9,15,18,20,23,25,36,38H,2,8,10-14H2,1,3-7H3,(H,39,44)(H,41,42)/b32-30-/t18-,20+,23-,25?/m0/s1.

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

3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid has a molecular weight of 598.74 g/mol, XLogP of 5.82, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z,3S,4S)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R)-2-[(5-formyl-4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]-3,5-dimethyl-4-oxo-1H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydropyrrol-3-yl]propanoic acid is sourced from PubChem (CID 138969841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).