3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid

C24H29N9O5 — CID 10208350

About 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid

3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid (PubChem CID 10208350) has the molecular formula C24H29N9O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid
• PubChem CID: 10208350
• Molecular Formula: C24H29N9O5
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(=O)c(NN(CC)CC)nn(-c3cc(N)cc(C(=O)O)c3)c2=O)cc1
• InChI: InChI=1S/C24H29N9O5/c1-3-31(4-2)29-21-22(35)32(13-19(34)28-12-14-5-7-15(8-6-14)20(26)27)24(38)33(30-21)18-10-16(23(36)37)9-17(25)11-18/h5-11H,3-4,12-13,25H2,1-2H3,(H3,26,27)(H,28,34)(H,29,30)(H,36,37)
• InChIKey: ZTTRLKVQZVRVGX-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 214.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid?

The IUPAC name of 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid (CID 10208350) is 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid.

What is the SMILES notation for 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid?

The canonical SMILES for 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(=O)c(NN(CC)CC)nn(-c3cc(N)cc(C(=O)O)c3)c2=O)cc1.

What is the InChIKey of 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid?

The InChIKey is ZTTRLKVQZVRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O5/c1-3-31(4-2)29-21-22(35)32(13-19(34)28-12-14-5-7-15(8-6-14)20(26)27)24(38)33(30-21)18-10-16(23(36)37)9-17(25)11-18/h5-11H,3-4,12-13,25H2,1-2H3,(H3,26,27)(H,28,34)(H,29,30)(H,36,37).

What are the key properties of 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid?

3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid has a molecular weight of 523.55 g/mol, XLogP of -0.06, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-(2,2-diethylhydrazinyl)-3,5-dioxo-1,2,4-triazin-2-yl]benzoic acid is sourced from PubChem (CID 10208350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).