N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide

C29H30ClN7O4S — CID 10897344

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10897344) has the molecular formula C29H30ClN7O4S and a molecular weight of 608.12 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
• PubChem CID: 10897344
• Molecular Formula: C29H30ClN7O4S
• Molecular Weight: 608.12 g/mol
• Exact Mass: 607.18
• IUPAC Name: N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NS(C)(=O)=O)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
• InChI: InChI=1S/C29H30ClN7O4S/c1-42(40,41)36-23-9-5-8-22(16-23)25-26(30)35-28(33-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)34-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,36H,14-15,17-18H2,1H3,(H3,31,32)(H,33,35)(H,34,38)
• InChIKey: AXZMLQRFBDPEMG-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 172.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.12
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?

The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10897344) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide.

What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?

The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(NS(C)(=O)=O)c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1.

What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?

The InChIKey is AXZMLQRFBDPEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4S/c1-42(40,41)36-23-9-5-8-22(16-23)25-26(30)35-28(33-15-14-19-6-3-2-4-7-19)29(39)37(25)18-24(38)34-17-20-10-12-21(13-11-20)27(31)32/h2-13,16,36H,14-15,17-18H2,1H3,(H3,31,32)(H,33,35)(H,34,38).

What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide?

N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 608.12 g/mol, XLogP of 3.19, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-2-[3-(methanesulfonamido)phenyl]-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10897344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).