methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

C29H36N4O4 — CID 22863959

About methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (PubChem CID 22863959) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• PubChem CID: 22863959
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(C2CC(C(=O)NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)C2)cc1
• InChI: InChI=1S/C29H36N4O4/c1-37-26(34)17-24-16-25(33(29(24)36)13-5-8-19-6-3-2-4-7-19)18-32-28(35)23-14-22(15-23)20-9-11-21(12-10-20)27(30)31/h2-4,6-7,9-12,22-25H,5,8,13-18H2,1H3,(H3,30,31)(H,32,35)/t22?,23?,24-,25-/m0/s1
• InChIKey: NXNJEZLKDXUGMU-OVKIHRCZSA-N
• XLogP: 2.99
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate (CID 22863959) is methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate.

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

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is [H]/N=C(\N)c1ccc(C2CC(C(=O)NC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)C2)cc1.

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

The InChIKey is NXNJEZLKDXUGMU-OVKIHRCZSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-37-26(34)17-24-16-25(33(29(24)36)13-5-8-19-6-3-2-4-7-19)18-32-28(35)23-14-22(15-23)20-9-11-21(12-10-20)27(30)31/h2-4,6-7,9-12,22-25H,5,8,13-18H2,1H3,(H3,30,31)(H,32,35)/t22?,23?,24-,25-/m0/s1.

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

methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate has a molecular weight of 504.63 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[3-(4-carbamimidoylphenyl)cyclobutanecarbonyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22863959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).