5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid

C27H30N6O5 — CID 22626342

About 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid

5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid (PubChem CID 22626342) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid
• PubChem CID: 22626342
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NCC(C)(C)CN)cc2C(=O)O)cc1
• InChI: InChI=1S/C27H30N6O5/c1-27(2,13-28)14-31-24(34)16-6-9-18(20(12-16)26(36)37)19-10-11-21(38-3)33-22(19)25(35)32-17-7-4-15(5-8-17)23(29)30/h4-12H,13-14,28H2,1-3H3,(H3,29,30)(H,31,34)(H,32,35)(H,36,37)
• InChIKey: UFOBMEFAIOVCLI-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 193.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.71
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-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid?

The IUPAC name of 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid (CID 22626342) is 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid.

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

The canonical SMILES for 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2nc(OC)ccc2-c2ccc(C(=O)NCC(C)(C)CN)cc2C(=O)O)cc1.

What is the InChIKey of 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid?

The InChIKey is UFOBMEFAIOVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-27(2,13-28)14-31-24(34)16-6-9-18(20(12-16)26(36)37)19-10-11-21(38-3)33-22(19)25(35)32-17-7-4-15(5-8-17)23(29)30/h4-12H,13-14,28H2,1-3H3,(H3,29,30)(H,31,34)(H,32,35)(H,36,37).

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

5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid has a molecular weight of 518.57 g/mol, XLogP of 2.71, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-amino-2,2-dimethylpropyl)carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]benzoic acid is sourced from PubChem (CID 22626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).