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

C25H31ClN4O4 — CID 22863652

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

methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863652) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22863652
• Molecular Formula: C25H31ClN4O4
• Molecular Weight: 487.00 g/mol
• Exact Mass: 486.20
• IUPAC Name: methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(C(=O)NC[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)c1
• InChI: InChI=1S/C25H30N4O4.ClH/c1-33-22(30)15-20-14-21(16-28-24(31)19-11-5-10-18(13-19)23(26)27)29(25(20)32)12-6-9-17-7-3-2-4-8-17;/h2-5,7-8,10-11,13,20-21H,6,9,12,14-16H2,1H3,(H3,26,27)(H,28,31);1H/t20-,21-;/m0./s1
• InChIKey: TYQKTNYIXOSEMK-GUTACTQSSA-N
• XLogP: 2.54
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.00
LogP ≤ 5	2.54
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-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 22863652) is methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

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

The canonical SMILES for methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1cccc(C(=O)NC[C@@H]2C[C@@H](CC(=O)OC)C(=O)N2CCCc2ccccc2)c1.

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

The InChIKey is TYQKTNYIXOSEMK-GUTACTQSSA-N. The full InChI is InChI=1S/C25H30N4O4.ClH/c1-33-22(30)15-20-14-21(16-28-24(31)19-11-5-10-18(13-19)23(26)27)29(25(20)32)12-6-9-17-7-3-2-4-8-17;/h2-5,7-8,10-11,13,20-21H,6,9,12,14-16H2,1H3,(H3,26,27)(H,28,31);1H/t20-,21-;/m0./s1.

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

methyl 2-[(3S,5S)-5-[[(3-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 487.00 g/mol, XLogP of 2.54, 10 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-carbamimidoylbenzoyl)amino]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).