methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

C30H35ClN4O4 — CID 22863596

About methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 22863596) has the molecular formula C30H35ClN4O4 and a molecular weight of 551.09 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• PubChem CID: 22863596
• Molecular Formula: C30H35ClN4O4
• Molecular Weight: 551.09 g/mol
• Exact Mass: 550.23
• IUPAC Name: methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc2cc(C(=O)NCC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)ccc2c1
• InChI: InChI=1S/C30H34N4O4.ClH/c1-38-27(35)19-25-18-26(34(30(25)37)15-5-8-20-6-3-2-4-7-20)13-14-33-29(36)24-12-10-21-16-23(28(31)32)11-9-22(21)17-24;/h2-4,6-7,9-12,16-17,25-26H,5,8,13-15,18-19H2,1H3,(H3,31,32)(H,33,36);1H/t25-,26+;/m0./s1
• InChIKey: ADBXHWVBDGQYOL-ZDGKEXRSSA-N
• XLogP: 4.08
• TPSA: 125.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.09
LogP ≤ 5	4.08
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-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The IUPAC name of methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride (CID 22863596) is methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride.

What is the SMILES notation for methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The canonical SMILES for methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc2cc(C(=O)NCC[C@@H]3C[C@@H](CC(=O)OC)C(=O)N3CCCc3ccccc3)ccc2c1.

What is the InChIKey of methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

The InChIKey is ADBXHWVBDGQYOL-ZDGKEXRSSA-N. The full InChI is InChI=1S/C30H34N4O4.ClH/c1-38-27(35)19-25-18-26(34(30(25)37)15-5-8-20-6-3-2-4-7-20)13-14-33-29(36)24-12-10-21-16-23(28(31)32)11-9-22(21)17-24;/h2-4,6-7,9-12,16-17,25-26H,5,8,13-15,18-19H2,1H3,(H3,31,32)(H,33,36);1H/t25-,26+;/m0./s1.

What are the key properties of methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride?

methyl 2-[(3S,5S)-5-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 551.09 g/mol, XLogP of 4.08, 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-[2-[(6-carbamimidoylnaphthalene-2-carbonyl)amino]ethyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 22863596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).