tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate

C29H40ClF3N9O6+ — CID 145121053

IUPACtert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCNC(=O)OC(C)(C)C)cccc21.COC(=O)C(F)(F)F
InChIInChI=1S/C26H36ClN9O4.C3H3F3O2/c1-6-35-16-11-8-10-15(23(37)30-12-9-13-31-25(39)40-26(3,4)5)19(16)36(7-2)17(35)14-32-24(38)18-21(28)34-22(29)20(27)33-18;1-8-2(7)3(4,5)6/h8,10-11H,6-7,9,12-14H2,1-5H3,(H6-,28,29,30,31,32,34,37,38,39);1H3/p+1
InChIKeyFJRXSSXCJNKXPT-UHFFFAOYSA-O
MW703.14 g/mol
LogP2.87
Rot. Bonds10

About tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate

tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate (PubChem CID 145121053) has the molecular formula C29H40ClF3N9O6+ and a molecular weight of 703.14 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate
PubChem CID145121053
Molecular FormulaC29H40ClF3N9O6+
Molecular Weight703.14 g/mol
Exact Mass702.27
IUPAC Nametert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCNC(=O)OC(C)(C)C)cccc21.COC(=O)C(F)(F)F
InChIInChI=1S/C26H36ClN9O4.C3H3F3O2/c1-6-35-16-11-8-10-15(23(37)30-12-9-13-31-25(39)40-26(3,4)5)19(16)36(7-2)17(35)14-32-24(38)18-21(28)34-22(29)20(27)33-18;1-8-2(7)3(4,5)6/h8,10-11H,6-7,9,12-14H2,1-5H3,(H6-,28,29,30,31,32,34,37,38,39);1H3/p+1
InChIKeyFJRXSSXCJNKXPT-UHFFFAOYSA-O
XLogP2.87
TPSA209.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.14
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate (CID 145121053) is tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCNC(=O)OC(C)(C)C)cccc21.COC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate?
The InChIKey is FJRXSSXCJNKXPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H36ClN9O4.C3H3F3O2/c1-6-35-16-11-8-10-15(23(37)30-12-9-13-31-25(39)40-26(3,4)5)19(16)36(7-2)17(35)14-32-24(38)18-21(28)34-22(29)20(27)33-18;1-8-2(7)3(4,5)6/h8,10-11H,6-7,9,12-14H2,1-5H3,(H6-,28,29,30,31,32,34,37,38,39);1H3/p+1.
What are the key properties of tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate?
tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate has a molecular weight of 703.14 g/mol, XLogP of 2.87, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]propyl]carbamate;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 145121053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).