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

C30H36N6O5 — CID 18685258

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

5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (PubChem CID 18685258) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid
• PubChem CID: 18685258
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 5-[[(3S)-1-amino-5-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)N[C@H](CCN)CC(C)C)cc2C(=O)O)cc1
• InChI: InChI=1S/C30H36N6O5/c1-4-41-25-12-11-23(26(36-25)29(38)34-20-8-5-18(6-9-20)27(32)33)22-10-7-19(16-24(22)30(39)40)28(37)35-21(13-14-31)15-17(2)3/h5-12,16-17,21H,4,13-15,31H2,1-3H3,(H3,32,33)(H,34,38)(H,35,37)(H,39,40)/t21-/m1/s1
• InChIKey: PAZVBABSGJTYQZ-OAQYLSRUSA-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-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid?

The IUPAC name of 5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid (CID 18685258) is 5-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid.

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

The canonical SMILES for 5-[[(3S)-1-amino-5-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)N[C@H](CCN)CC(C)C)cc2C(=O)O)cc1.

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

The InChIKey is PAZVBABSGJTYQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-4-41-25-12-11-23(26(36-25)29(38)34-20-8-5-18(6-9-20)27(32)33)22-10-7-19(16-24(22)30(39)40)28(37)35-21(13-14-31)15-17(2)3/h5-12,16-17,21H,4,13-15,31H2,1-3H3,(H3,32,33)(H,34,38)(H,35,37)(H,39,40)/t21-/m1/s1.

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

5-[[(3S)-1-amino-5-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-[[(3S)-1-amino-5-methylhexan-3-yl]carbamoyl]-2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-ethoxy-3-pyridinyl]benzoic acid is sourced from PubChem (CID 18685258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).