methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

C29H32N4O4 — CID 139800660

About methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate

methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (PubChem CID 139800660) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
• PubChem CID: 139800660
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
• SMILES: [H]/N=C(\N)c1ccc2cc(C(=O)[C@@H]3C(CN)[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)ccc2c1
• InChI: InChI=1S/C29H32N4O4/c1-29(28(36)37-2)23(17-30)24(33(27(29)35)14-6-9-18-7-4-3-5-8-18)25(34)21-12-10-20-16-22(26(31)32)13-11-19(20)15-21/h3-5,7-8,10-13,15-16,23-24H,6,9,14,17,30H2,1-2H3,(H3,31,32)/t23?,24-,29-/m0/s1
• InChIKey: ATMDTJIIVKJMIU-MMTUGZBVSA-N
• XLogP: 2.90
• TPSA: 139.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate (CID 139800660) is methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is [H]/N=C(\N)c1ccc2cc(C(=O)[C@@H]3C(CN)[C@](C)(C(=O)OC)C(=O)N3CCCc3ccccc3)ccc2c1.

What is the InChIKey of methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

The InChIKey is ATMDTJIIVKJMIU-MMTUGZBVSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-29(28(36)37-2)23(17-30)24(33(27(29)35)14-6-9-18-7-4-3-5-8-18)25(34)21-12-10-20-16-22(26(31)32)13-11-19(20)15-21/h3-5,7-8,10-13,15-16,23-24H,6,9,14,17,30H2,1-2H3,(H3,31,32)/t23?,24-,29-/m0/s1.

What are the key properties of methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate?

methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S)-4-(aminomethyl)-5-(6-carbamimidoylnaphthalene-2-carbonyl)-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 139800660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).