2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C29H31N5O5 — CID 70043114

About 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 70043114) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• PubChem CID: 70043114
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2cccn(C[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C29H31N5O5/c30-26(31)20-10-12-22(13-11-20)32-27(37)24-9-5-14-33(29(24)39)18-23-16-21(17-25(35)36)28(38)34(23)15-4-8-19-6-2-1-3-7-19/h1-3,5-7,9-14,21,23H,4,8,15-18H2,(H3,30,31)(H,32,37)(H,35,36)/t21-,23-/m0/s1
• InChIKey: SYJZEAGPPKOKJB-GMAHTHKFSA-N
• XLogP: 2.71
• TPSA: 158.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 70043114) is 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cccn(C[C@@H]3C[C@@H](CC(=O)O)C(=O)N3CCCc3ccccc3)c2=O)cc1.

What is the InChIKey of 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The InChIKey is SYJZEAGPPKOKJB-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H31N5O5/c30-26(31)20-10-12-22(13-11-20)32-27(37)24-9-5-14-33(29(24)39)18-23-16-21(17-25(35)36)28(38)34(23)15-4-8-19-6-2-1-3-7-19/h1-3,5-7,9-14,21,23H,4,8,15-18H2,(H3,30,31)(H,32,37)(H,35,36)/t21-,23-/m0/s1.

What are the key properties of 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 529.60 g/mol, XLogP of 2.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-5-[[3-[(4-carbamimidoylphenyl)carbamoyl]-2-oxo-1-pyridinyl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 70043114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).