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

C29H38ClF3N8O6 — CID 160890670

IUPACtert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCCC(=O)OC(C)(C)C)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37ClN8O4.C2HF3O2/c1-6-35-17-12-10-11-16(25(38)31-14-9-8-13-19(37)40-27(3,4)5)21(17)36(7-2)18(35)15-32-26(39)20-23(29)34-24(30)22(28)33-20;3-2(4,5)1(6)7/h10-12H,6-9,13-15H2,1-5H3,(H5-,29,30,31,32,34,38,39);(H,6,7)
InChIKeyNKZYAARQRXGZFQ-UHFFFAOYSA-N
MW687.12 g/mol
LogP2.05
Rot. Bonds11

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

tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate (PubChem CID 160890670) has the molecular formula C29H38ClF3N8O6 and a molecular weight of 687.12 g/mol. Its IUPAC name is tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate
PubChem CID160890670
Molecular FormulaC29H38ClF3N8O6
Molecular Weight687.12 g/mol
Exact Mass686.26
IUPAC Nametert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCCC(=O)OC(C)(C)C)cccc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H37ClN8O4.C2HF3O2/c1-6-35-17-12-10-11-16(25(38)31-14-9-8-13-19(37)40-27(3,4)5)21(17)36(7-2)18(35)15-32-26(39)20-23(29)34-24(30)22(28)33-20;3-2(4,5)1(6)7/h10-12H,6-9,13-15H2,1-5H3,(H5-,29,30,31,32,34,38,39);(H,6,7)
InChIKeyNKZYAARQRXGZFQ-UHFFFAOYSA-N
XLogP2.05
TPSA211.26 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 52.05
H-Bond Donors ≤ 54
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'}

Analyze tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate?
The IUPAC name of tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate (CID 160890670) is tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate?
The canonical SMILES for tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](CC)c2c(C(=O)NCCCCC(=O)OC(C)(C)C)cccc21.O=C([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate?
The InChIKey is NKZYAARQRXGZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O4.C2HF3O2/c1-6-35-17-12-10-11-16(25(38)31-14-9-8-13-19(37)40-27(3,4)5)21(17)36(7-2)18(35)15-32-26(39)20-23(29)34-24(30)22(28)33-20;3-2(4,5)1(6)7/h10-12H,6-9,13-15H2,1-5H3,(H5-,29,30,31,32,34,38,39);(H,6,7).
What are the key properties of tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate?
tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate has a molecular weight of 687.12 g/mol, XLogP of 2.05, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-1,3-diethylbenzimidazol-3-ium-4-carbonyl]amino]pentanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 160890670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).