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

C30H36N6O5 — CID 22625994

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

5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (PubChem CID 22625994) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
• PubChem CID: 22625994
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[(1-amino-4-methylhexan-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)CC)cc2C(=O)O)cc1
• InChI: InChI=1S/C30H36N6O5/c1-4-17(3)24(14-15-31)35-28(37)19-8-11-21(23(16-19)30(39)40)22-12-13-25(41-5-2)36-26(22)29(38)34-20-9-6-18(7-10-20)27(32)33/h6-13,16-17,24H,4-5,14-15,31H2,1-3H3,(H3,32,33)(H,34,38)(H,35,37)(H,39,40)
• InChIKey: NXOJLOLQJIEFON-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 193.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.88
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-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The IUPAC name of 5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (CID 22625994) is 5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

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

The canonical SMILES for 5-[(1-amino-4-methylhexan-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)CC)cc2C(=O)O)cc1.

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

The InChIKey is NXOJLOLQJIEFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-4-17(3)24(14-15-31)35-28(37)19-8-11-21(23(16-19)30(39)40)22-12-13-25(41-5-2)36-26(22)29(38)34-20-9-6-18(7-10-20)27(32)33/h6-13,16-17,24H,4-5,14-15,31H2,1-3H3,(H3,32,33)(H,34,38)(H,35,37)(H,39,40).

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

5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid has a molecular weight of 560.66 g/mol, XLogP of 3.88, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-amino-4-methylhexan-3-yl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid is sourced from PubChem (CID 22625994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).