methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

C31H36ClN5O4 — CID 22863587

About methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863587) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22863587
• Molecular Formula: C31H36ClN5O4
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.25
• IUPAC Name: methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(Nc2ccccc2C(=O)NC[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)cc1
• InChI: InChI=1S/C31H35N5O4.ClH/c1-40-28(37)19-23-18-25(36(31(23)39)17-7-10-21-8-3-2-4-9-21)20-34-30(38)26-11-5-6-12-27(26)35-24-15-13-22(14-16-24)29(32)33;/h2-6,8-9,11-16,23,25,35H,7,10,17-20H2,1H3,(H3,32,33)(H,34,38);1H/t23-,25-;/m0./s1
• InChIKey: DLGBNNUVBNOFIU-CWAVIJBDSA-N
• XLogP: 4.28
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	4.28
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 methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 22863587) is methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

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

The canonical SMILES for methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Nc2ccccc2C(=O)NC[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)cc1.

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

The InChIKey is DLGBNNUVBNOFIU-CWAVIJBDSA-N. The full InChI is InChI=1S/C31H35N5O4.ClH/c1-40-28(37)19-23-18-25(36(31(23)39)17-7-10-21-8-3-2-4-9-21)20-34-30(38)26-11-5-6-12-27(26)35-24-15-13-22(14-16-24)29(32)33;/h2-6,8-9,11-16,23,25,35H,7,10,17-20H2,1H3,(H3,32,33)(H,34,38);1H/t23-,25-;/m0./s1.

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

methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 578.11 g/mol, XLogP of 4.28, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,5S)-5-[[[2-(4-carbamimidoylanilino)benzoyl]amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).