5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid

C29H34N6O5 — CID 22626021

About 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid

5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (PubChem CID 22626021) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
• PubChem CID: 22626021
• Molecular Formula: C29H34N6O5
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.26
• IUPAC Name: 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)NC(CCN)C(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C29H34N6O5/c1-4-40-24-12-11-21(25(35-24)28(37)33-19-8-5-17(6-9-19)26(31)32)20-10-7-18(15-22(20)29(38)39)27(36)34-23(13-14-30)16(2)3/h5-12,15-16,23H,4,13-14,30H2,1-3H3,(H3,31,32)(H,33,37)(H,34,36)(H,38,39)
• InChIKey: YLMIUYPGWCMZAJ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 193.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The IUPAC name of 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (CID 22626021) is 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

What is the SMILES notation for 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The canonical SMILES for 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OCC)ccc2-c2ccc(C(=O)NC(CCN)C(C)C)cc2C(=O)O)cc1.

What is the InChIKey of 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The InChIKey is YLMIUYPGWCMZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-4-40-24-12-11-21(25(35-24)28(37)33-19-8-5-17(6-9-19)26(31)32)20-10-7-18(15-22(20)29(38)39)27(36)34-23(13-14-30)16(2)3/h5-12,15-16,23H,4,13-14,30H2,1-3H3,(H3,31,32)(H,33,37)(H,34,36)(H,38,39).

What are the key properties of 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid has a molecular weight of 546.63 g/mol, XLogP of 3.49, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-amino-4-methylpentan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid is sourced from PubChem (CID 22626021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).