3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid

C24H27ClN8O4 — CID 10230056

About 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid (PubChem CID 10230056) has the molecular formula C24H27ClN8O4 and a molecular weight of 526.99 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid
• PubChem CID: 10230056
• Molecular Formula: C24H27ClN8O4
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.18
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NN(C)CC)c2=O)cc1
• InChI: InChI=1S/C24H27ClN8O4/c1-3-32(2)31-22-23(35)33(12-18(34)29-11-13-4-6-14(7-5-13)21(27)28)19(20(25)30-22)15-8-16(24(36)37)10-17(26)9-15/h4-10H,3,11-12,26H2,1-2H3,(H3,27,28)(H,29,34)(H,30,31)(H,36,37)
• InChIKey: KLKQVQRGEIWMCS-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 192.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid?

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid (CID 10230056) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid.

What is the SMILES notation for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cc(N)cc(C(=O)O)c3)c(Cl)nc(NN(C)CC)c2=O)cc1.

What is the InChIKey of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid?

The InChIKey is KLKQVQRGEIWMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O4/c1-3-32(2)31-22-23(35)33(12-18(34)29-11-13-4-6-14(7-5-13)21(27)28)19(20(25)30-22)15-8-16(24(36)37)10-17(26)9-15/h4-10H,3,11-12,26H2,1-2H3,(H3,27,28)(H,29,34)(H,30,31)(H,36,37).

What are the key properties of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid?

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid has a molecular weight of 526.99 g/mol, XLogP of 1.72, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid is sourced from PubChem (CID 10230056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).