2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid

C20H25ClN7O4+ — CID 122420216

About 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid (PubChem CID 122420216) has the molecular formula C20H25ClN7O4+ and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
• PubChem CID: 122420216
• Molecular Formula: C20H25ClN7O4+
• Molecular Weight: 462.92 g/mol
• Exact Mass: 462.17
• IUPAC Name: 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2ccc(CC(=O)O)cc21
• InChI: InChI=1S/C20H24ClN7O4/c1-3-27-13-6-11(7-15(30)31)4-5-12(13)28(9-10(2)29)14(27)8-24-20(32)16-18(22)26-19(23)17(21)25-16/h4-6,10,29H,3,7-9H2,1-2H3,(H5-,22,23,24,26,30,31,32)/p+1/t10-/m0/s1
• InChIKey: VIJYUWNMJGVTRM-JTQLQIEISA-O
• XLogP: 0.49
• TPSA: 173.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.92
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid?

The IUPAC name of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid (CID 122420216) is 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid?

The canonical SMILES for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2ccc(CC(=O)O)cc21.

What is the InChIKey of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid?

The InChIKey is VIJYUWNMJGVTRM-JTQLQIEISA-O. The full InChI is InChI=1S/C20H24ClN7O4/c1-3-27-13-6-11(7-15(30)31)4-5-12(13)28(9-10(2)29)14(27)8-24-20(32)16-18(22)26-19(23)17(21)25-16/h4-6,10,29H,3,7-9H2,1-2H3,(H5-,22,23,24,26,30,31,32)/p+1/t10-/m0/s1.

What are the key properties of 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid?

2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid has a molecular weight of 462.92 g/mol, XLogP of 0.49, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetic acid is sourced from PubChem (CID 122420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).