methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C29H32N6O6 — CID 22856557

About methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22856557) has the molecular formula C29H32N6O6 and a molecular weight of 560.61 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• PubChem CID: 22856557
• Molecular Formula: C29H32N6O6
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.24
• IUPAC Name: methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2c[nH]c(=O)n(C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C29H32N6O6/c1-41-24(36)15-20-14-22(34(27(20)38)13-5-8-18-6-3-2-4-7-18)17-35-28(39)23(16-32-29(35)40)26(37)33-21-11-9-19(10-12-21)25(30)31/h2-4,6-7,9-12,16,20,22H,5,8,13-15,17H2,1H3,(H3,30,31)(H,32,40)(H,33,37)/t20-,22-/m0/s1
• InChIKey: XZXPXMQHPOLGFP-UNMCSNQZSA-N
• XLogP: 1.49
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22856557) is methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(NC(=O)c2c[nH]c(=O)n(C[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)c2=O)cc1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The InChIKey is XZXPXMQHPOLGFP-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H32N6O6/c1-41-24(36)15-20-14-22(34(27(20)38)13-5-8-18-6-3-2-4-7-18)17-35-28(39)23(16-32-29(35)40)26(37)33-21-11-9-19(10-12-21)25(30)31/h2-4,6-7,9-12,16,20,22H,5,8,13-15,17H2,1H3,(H3,30,31)(H,32,40)(H,33,37)/t20-,22-/m0/s1.

What are the key properties of methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 560.61 g/mol, XLogP of 1.49, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[5-[(4-carbamimidoylphenyl)carbamoyl]-2,4-dioxo-1H-pyrimidin-3-yl]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).