3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid

C24H27N7O4 — CID 70098762

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid (PubChem CID 70098762) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid
• PubChem CID: 70098762
• Molecular Formula: C24H27N7O4
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)ccc(N(C)NC)c2=O)cc1
• InChI: InChI=1S/C24H27N7O4/c1-28-30(2)20-8-7-19(16-9-17(24(34)35)11-18(25)10-16)31(23(20)33)13-21(32)29-12-14-3-5-15(6-4-14)22(26)27/h3-11,28H,12-13,25H2,1-2H3,(H3,26,27)(H,29,32)(H,34,35)
• InChIKey: HBQRRERZIXAWFD-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 179.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid?

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid (CID 70098762) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid.

What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)ccc(N(C)NC)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid?

The InChIKey is HBQRRERZIXAWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-28-30(2)20-8-7-19(16-9-17(24(34)35)11-18(25)10-16)31(23(20)33)13-21(32)29-12-14-3-5-15(6-4-14)22(26)27/h3-11,28H,12-13,25H2,1-2H3,(H3,26,27)(H,29,32)(H,34,35).

What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid?

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid has a molecular weight of 477.53 g/mol, XLogP of 0.97, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-[methyl(methylamino)amino]-6-oxo-2-pyridinyl]benzoic acid is sourced from PubChem (CID 70098762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).