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

C25H26ClN7O4 — CID 20802951

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

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid (PubChem CID 20802951) has the molecular formula C25H26ClN7O4 and a molecular weight of 523.98 g/mol. Its IUPAC name is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid
• PubChem CID: 20802951
• Molecular Formula: C25H26ClN7O4
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.17
• IUPAC Name: 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-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(NC3CCC3)c2=O)cc1
• InChI: InChI=1S/C25H26ClN7O4/c26-21-20(15-8-16(25(36)37)10-17(27)9-15)33(24(35)23(32-21)31-18-2-1-3-18)12-19(34)30-11-13-4-6-14(7-5-13)22(28)29/h4-10,18H,1-3,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)(H,36,37)
• InChIKey: XTZJSBPNCFVPJW-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 189.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	2.41
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'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid (CID 20802951) is 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-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-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid?

The canonical SMILES for 3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-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(NC3CCC3)c2=O)cc1.

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

The InChIKey is XTZJSBPNCFVPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O4/c26-21-20(15-8-16(25(36)37)10-17(27)9-15)33(24(35)23(32-21)31-18-2-1-3-18)12-19(34)30-11-13-4-6-14(7-5-13)22(28)29/h4-10,18H,1-3,11-12,27H2,(H3,28,29)(H,30,34)(H,31,32)(H,36,37).

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

3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid has a molecular weight of 523.98 g/mol, XLogP of 2.41, 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]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid is sourced from PubChem (CID 20802951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).