tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide

C34H49ClIN9O7 — CID 162145439

About tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide

tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide (PubChem CID 162145439) has the molecular formula C34H49ClIN9O7 and a molecular weight of 858.18 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide
• PubChem CID: 162145439
• Molecular Formula: C34H49ClIN9O7
• Molecular Weight: 858.18 g/mol
• Exact Mass: 857.25
• IUPAC Name: tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(OCC(=O)OC(C)(C)C)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.[I-]
• InChI: InChI=1S/C34H48ClN9O7.HI/c1-9-43-21-15-20(30(46)39-19-11-13-42(14-12-19)32(48)51-34(6,7)8)23(49-18-25(45)50-33(3,4)5)16-22(21)44(10-2)24(43)17-38-31(47)26-28(36)41-29(37)27(35)40-26;/h15-16,19H,9-14,17-18H2,1-8H3,(H5-,36,37,38,39,41,46,47);1H
• InChIKey: FFKOZDXGPWCNRG-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 209.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.18
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide?

The IUPAC name of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide (CID 162145439) is tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide.

What is the SMILES notation for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide?

The canonical SMILES for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(OCC(=O)OC(C)(C)C)c(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.[I-].

What is the InChIKey of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide?

The InChIKey is FFKOZDXGPWCNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN9O7.HI/c1-9-43-21-15-20(30(46)39-19-11-13-42(14-12-19)32(48)51-34(6,7)8)23(49-18-25(45)50-33(3,4)5)16-22(21)44(10-2)24(43)17-38-31(47)26-28(36)41-29(37)27(35)40-26;/h15-16,19H,9-14,17-18H2,1-8H3,(H5-,36,37,38,39,41,46,47);1H.

What are the key properties of tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide?

tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide has a molecular weight of 858.18 g/mol, XLogP of 0.36, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzimidazol-1-ium-5-carbonyl]amino]piperidine-1-carboxylate iodide is sourced from PubChem (CID 162145439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).