methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate

C33H35N4O3+ — CID 20708049

About methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate (PubChem CID 20708049) has the molecular formula C33H35N4O3+ and a molecular weight of 535.67 g/mol. Its IUPAC name is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
• PubChem CID: 20708049
• Molecular Formula: C33H35N4O3+
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.27
• IUPAC Name: methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
• SMILES: [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1
• InChI: InChI=1S/C33H34N4O3/c1-37-19-7-12-28(22-37)25-14-16-26(17-15-25)32(38)36-30(18-13-23-8-4-3-5-9-23)29(33(39)40-2)21-24-10-6-11-27(20-24)31(34)35/h3-12,14-17,19-20,22,29-30H,13,18,21H2,1-2H3,(H3-,34,35,36,38)/p+1
• InChIKey: ORXCKHICUADSLE-UHFFFAOYSA-O
• XLogP: 4.23
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate?

The IUPAC name of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate (CID 20708049) is methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate.

What is the SMILES notation for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate?

The canonical SMILES for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate is [H]/N=C(\N)c1cccc(CC(C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.

What is the InChIKey of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate?

The InChIKey is ORXCKHICUADSLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N4O3/c1-37-19-7-12-28(22-37)25-14-16-26(17-15-25)32(38)36-30(18-13-23-8-4-3-5-9-23)29(33(39)40-2)21-24-10-6-11-27(20-24)31(34)35/h3-12,14-17,19-20,22,29-30H,13,18,21H2,1-2H3,(H3-,34,35,36,38)/p+1.

What are the key properties of methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate?

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate has a molecular weight of 535.67 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 20708049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).