2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C28H30N4O4 — CID 139800502

About 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 139800502) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• PubChem CID: 139800502
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc2ccc(C(=O)[C@@H]3C[C@@](CN)(CC(=O)O)C(=O)N3CCCc3ccccc3)cc2c1
• InChI: InChI=1S/C28H30N4O4/c29-17-28(16-24(33)34)15-23(32(27(28)36)12-4-7-18-5-2-1-3-6-18)25(35)20-10-8-19-9-11-21(26(30)31)14-22(19)13-20/h1-3,5-6,8-11,13-14,23H,4,7,12,15-17,29H2,(H3,30,31)(H,33,34)/t23-,28-/m0/s1
• InChIKey: FLVVQACCXKMYOG-FIPFOOKPSA-N
• XLogP: 2.96
• TPSA: 150.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
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 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 139800502) is 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is [H]/N=C(\N)c1ccc2ccc(C(=O)[C@@H]3C[C@@](CN)(CC(=O)O)C(=O)N3CCCc3ccccc3)cc2c1.

What is the InChIKey of 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

The InChIKey is FLVVQACCXKMYOG-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H30N4O4/c29-17-28(16-24(33)34)15-23(32(27(28)36)12-4-7-18-5-2-1-3-6-18)25(35)20-10-8-19-9-11-21(26(30)31)14-22(19)13-20/h1-3,5-6,8-11,13-14,23H,4,7,12,15-17,29H2,(H3,30,31)(H,33,34)/t23-,28-/m0/s1.

What are the key properties of 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?

2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 2.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S)-3-(aminomethyl)-5-(7-carbamimidoylnaphthalene-2-carbonyl)-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 139800502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).