tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate

C30H40ClFN7O4+ — CID 158666185

About tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 158666185) has the molecular formula C30H40ClFN7O4+ and a molecular weight of 617.15 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 158666185
• Molecular Formula: C30H40ClFN7O4+
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.28
• IUPAC Name: tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate
• SMILES: CCn1c(CCC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NC3CCC(C(=O)OC(C)(C)C)CC3)c(F)cc21
• InChI: InChI=1S/C30H39ClFN7O4/c1-6-38-20-14-18(28(41)35-17-10-8-16(9-11-17)29(42)43-30(3,4)5)19(32)15-21(20)39(7-2)23(38)13-12-22(40)24-26(33)37-27(34)25(31)36-24/h14-17H,6-13H2,1-5H3,(H4-,33,34,35,37,40,41)/p+1
• InChIKey: IDJOYAQQFWDKBH-UHFFFAOYSA-O
• XLogP: 4.16
• TPSA: 159.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate (CID 158666185) is tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate is CCn1c(CCC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2cc(C(=O)NC3CCC(C(=O)OC(C)(C)C)CC3)c(F)cc21.

What is the InChIKey of tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate?

The InChIKey is IDJOYAQQFWDKBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39ClFN7O4/c1-6-38-20-14-18(28(41)35-17-10-8-16(9-11-17)29(42)43-30(3,4)5)19(32)15-21(20)39(7-2)23(38)13-12-22(40)24-26(33)37-27(34)25(31)36-24/h14-17H,6-13H2,1-5H3,(H4-,33,34,35,37,40,41)/p+1.

What are the key properties of tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate?

tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 617.15 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-(3,5-diamino-6-chloropyrazin-2-yl)-3-oxopropyl]-1,3-diethyl-6-fluorobenzimidazol-3-ium-5-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 158666185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).