tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate

C27H34N6O3 — CID 20814118

IUPACtert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)OC(C)(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C27H34N6O3/c1-17(2)12-13-31-20-11-10-18(25(28)29)14-19(20)30-23(31)15-32-21-8-6-7-9-22(21)33(26(32)35)16-24(34)36-27(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H3,28,29)
InChIKeyURLSGPQQDXQCIZ-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.87
Rot. Bonds8

About tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate

tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate (PubChem CID 20814118) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate
PubChem CID20814118
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Nametert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate
SMILES[H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)OC(C)(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C27H34N6O3/c1-17(2)12-13-31-20-11-10-18(25(28)29)14-19(20)30-23(31)15-32-21-8-6-7-9-22(21)33(26(32)35)16-24(34)36-27(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H3,28,29)
InChIKeyURLSGPQQDXQCIZ-UHFFFAOYSA-N
XLogP3.87
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate 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 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate (CID 20814118) is tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate is [H]/N=C(\N)c1ccc2c(c1)nc(Cn1c(=O)n(CC(=O)OC(C)(C)C)c3ccccc31)n2CCC(C)C.
What is the InChIKey of tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate?
The InChIKey is URLSGPQQDXQCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17(2)12-13-31-20-11-10-18(25(28)29)14-19(20)30-23(31)15-32-21-8-6-7-9-22(21)33(26(32)35)16-24(34)36-27(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H3,28,29).
What are the key properties of tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate?
tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate has a molecular weight of 490.61 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[5-carbamimidoyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetate is sourced from PubChem (CID 20814118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).