5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid

C31H38N6O5 — CID 59879884

About 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid

5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (PubChem CID 59879884) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
• PubChem CID: 59879884
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 5-[[(3R)-6-amino-2,2-dimethylhexan-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)N[C@H](CCCN)C(C)(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C31H38N6O5/c1-5-42-25-15-14-22(26(37-25)29(39)35-20-11-8-18(9-12-20)27(33)34)21-13-10-19(17-23(21)30(40)41)28(38)36-24(7-6-16-32)31(2,3)4/h8-15,17,24H,5-7,16,32H2,1-4H3,(H3,33,34)(H,35,39)(H,36,38)(H,40,41)/t24-/m1/s1
• InChIKey: KUSQTJDGDULTHX-XMMPIXPASA-N
• XLogP: 4.27
• TPSA: 193.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.27
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-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The IUPAC name of 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (CID 59879884) is 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

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

The canonical SMILES for 5-[[(3R)-6-amino-2,2-dimethylhexan-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)N[C@H](CCCN)C(C)(C)C)cc2C(=O)O)cc1.

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

The InChIKey is KUSQTJDGDULTHX-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38N6O5/c1-5-42-25-15-14-22(26(37-25)29(39)35-20-11-8-18(9-12-20)27(33)34)21-13-10-19(17-23(21)30(40)41)28(38)36-24(7-6-16-32)31(2,3)4/h8-15,17,24H,5-7,16,32H2,1-4H3,(H3,33,34)(H,35,39)(H,36,38)(H,40,41)/t24-/m1/s1.

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

5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid has a molecular weight of 574.68 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R)-6-amino-2,2-dimethylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid is sourced from PubChem (CID 59879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).