butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate

C36H47N5O5S — CID 19939774

IUPACbutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C36H47N5O5S/c1-6-10-14-26-17-20-31(47(44,45)40-36(43)46-21-11-7-2)29(22-26)28-18-15-27(16-19-28)24-41-32(12-8-3)39-34-25(5)30(23-37-35(34)41)38-33(42)13-9-4/h15-20,22-23H,6-14,21,24H2,1-5H3,(H,38,42)(H,40,43)
InChIKeyUBCCQXWYZURAAO-UHFFFAOYSA-N
MW661.87 g/mol
LogP7.70
Rot. Bonds16

About butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate

butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate (PubChem CID 19939774) has the molecular formula C36H47N5O5S and a molecular weight of 661.87 g/mol. Its IUPAC name is butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate
PubChem CID19939774
Molecular FormulaC36H47N5O5S
Molecular Weight661.87 g/mol
Exact Mass661.33
IUPAC Namebutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C36H47N5O5S/c1-6-10-14-26-17-20-31(47(44,45)40-36(43)46-21-11-7-2)29(22-26)28-18-15-27(16-19-28)24-41-32(12-8-3)39-34-25(5)30(23-37-35(34)41)38-33(42)13-9-4/h15-20,22-23H,6-14,21,24H2,1-5H3,(H,38,42)(H,40,43)
InChIKeyUBCCQXWYZURAAO-UHFFFAOYSA-N
XLogP7.70
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[2-(tert-butylsulfonylamino)-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridin-6-yl]butanamide
CID 19939732
6-(butanoylamino)-3-[[4-[2-[tert-butyl(sulfinato)amino]-5-propylphenyl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 54393224
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]pentanamide
CID 19754054
butyl N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-3-fluorophenyl]-4-propylphenyl]sulfonylcarbamate
CID 19939731
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838
1-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-3-(4-chlorophenyl)urea
CID 3212407
1-benzyl-3-(3-benzyl-2-butyl-7-methylimidazo[4,5-b]pyridin-6-yl)urea
CID 3204062
N-[2-butyl-3-[(3-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]acetamide
CID 5113824
1-benzyl-3-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]urea
CID 3212409
N-[2-butyl-3-[(4-chlorophenyl)methyl]-7-methylimidazo[4,5-b]pyridin-6-yl]-2-chlorobenzamide
CID 3212401
methyl 2-[4-[(6-chloro-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoate
CID 21464282

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate (CID 19939774) is butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccc(CCCC)cc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1.
What is the InChIKey of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate?
The InChIKey is UBCCQXWYZURAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O5S/c1-6-10-14-26-17-20-31(47(44,45)40-36(43)46-21-11-7-2)29(22-26)28-18-15-27(16-19-28)24-41-32(12-8-3)39-34-25(5)30(23-37-35(34)41)38-33(42)13-9-4/h15-20,22-23H,6-14,21,24H2,1-5H3,(H,38,42)(H,40,43).
What are the key properties of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate?
butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate has a molecular weight of 661.87 g/mol, XLogP of 7.70, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]-4-butylphenyl]sulfonylcarbamate is sourced from PubChem (CID 19939774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).