benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate

C29H31ClF3N7O6 — CID 159933985

About benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate

benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate (PubChem CID 159933985) has the molecular formula C29H31ClF3N7O6 and a molecular weight of 666.06 g/mol. Its IUPAC name is benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate
• PubChem CID: 159933985
• Molecular Formula: C29H31ClF3N7O6
• Molecular Weight: 666.06 g/mol
• Exact Mass: 665.20
• IUPAC Name: benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2ccc(CC(=O)OCc3ccccc3)cc21.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H30ClN7O4.C2HF3O2/c1-3-34-20-11-18(12-22(37)39-15-17-7-5-4-6-8-17)9-10-19(20)35(14-16(2)36)21(34)13-31-27(38)23-25(29)33-26(30)24(28)32-23;3-2(4,5)1(6)7/h4-11,16,36H,3,12-15H2,1-2H3,(H4-,29,30,31,33,38);(H,6,7)/t16-;/m0./s1
• InChIKey: UYMPYLMYUDZKHF-NTISSMGPSA-N
• XLogP: 1.45
• TPSA: 202.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.06
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate (CID 159933985) is benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate.

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

The canonical SMILES for benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C[C@H](C)O)c2ccc(CC(=O)OCc3ccccc3)cc21.O=C([O-])C(F)(F)F.

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

The InChIKey is UYMPYLMYUDZKHF-NTISSMGPSA-N. The full InChI is InChI=1S/C27H30ClN7O4.C2HF3O2/c1-3-34-20-11-18(12-22(37)39-15-17-7-5-4-6-8-17)9-10-19(20)35(14-16(2)36)21(34)13-31-27(38)23-25(29)33-26(30)24(28)32-23;3-2(4,5)1(6)7/h4-11,16,36H,3,12-15H2,1-2H3,(H4-,29,30,31,33,38);(H,6,7)/t16-;/m0./s1.

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

benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate has a molecular weight of 666.06 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-1-[(2S)-2-hydroxypropyl]benzimidazol-1-ium-5-yl]acetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 159933985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).