tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate

C27H39ClN9O5+ — CID 122417524

About tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 122417524) has the molecular formula C27H39ClN9O5+ and a molecular weight of 605.12 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 122417524
• Molecular Formula: C27H39ClN9O5+
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.28
• IUPAC Name: tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c2ccc(OC)cc21
• InChI: InChI=1S/C27H38ClN9O5/c1-8-36-18-13-16(41-7)9-10-17(18)37(15-20(38)34(5)11-12-35(6)26(40)42-27(2,3)4)19(36)14-31-25(39)21-23(29)33-24(30)22(28)32-21/h9-10,13H,8,11-12,14-15H2,1-7H3,(H4-,29,30,31,33,39)/p+1
• InChIKey: LOKCWJNWEOOODG-UHFFFAOYSA-O
• XLogP: 1.82
• TPSA: 174.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate (CID 122417524) is tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC(=O)N(C)CCN(C)C(=O)OC(C)(C)C)c2ccc(OC)cc21.

What is the InChIKey of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is LOKCWJNWEOOODG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H38ClN9O5/c1-8-36-18-13-16(41-7)9-10-17(18)37(15-20(38)34(5)11-12-35(6)26(40)42-27(2,3)4)19(36)14-31-25(39)21-23(29)33-24(30)22(28)32-21/h9-10,13H,8,11-12,14-15H2,1-7H3,(H4-,29,30,31,33,39)/p+1.

What are the key properties of tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 605.12 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-1-yl]acetyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 122417524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).