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

C32H39N5O5S — CID 19939753

IUPACbutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C32H39N5O5S/c1-5-8-19-42-32(39)36-43(40,41)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-37-28(11-6-2)35-30-22(4)26(20-33-31(30)37)34-29(38)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,34,38)(H,36,39)
InChIKeyHQFMXUUQMSPIBV-UHFFFAOYSA-N
MW605.76 g/mol
LogP6.36
Rot. Bonds13

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

butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate (PubChem CID 19939753) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
PubChem CID19939753
Molecular FormulaC32H39N5O5S
Molecular Weight605.76 g/mol
Exact Mass605.27
IUPAC Namebutyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIInChI=1S/C32H39N5O5S/c1-5-8-19-42-32(39)36-43(40,41)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-37-28(11-6-2)35-30-22(4)26(20-33-31(30)37)34-29(38)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,34,38)(H,36,39)
InChIKeyHQFMXUUQMSPIBV-UHFFFAOYSA-N
XLogP6.36
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 56.36
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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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]phenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate (CID 19939753) is butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]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]phenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccccc1-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]phenyl]sulfonylcarbamate?
The InChIKey is HQFMXUUQMSPIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-5-8-19-42-32(39)36-43(40,41)27-14-10-9-13-25(27)24-17-15-23(16-18-24)21-37-28(11-6-2)35-30-22(4)26(20-33-31(30)37)34-29(38)12-7-3/h9-10,13-18,20H,5-8,11-12,19,21H2,1-4H3,(H,34,38)(H,36,39).
What are the key properties of butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate?
butyl N-[2-[4-[[6-(butanoylamino)-7-methyl-2-propylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]phenyl]sulfonylcarbamate has a molecular weight of 605.76 g/mol, XLogP of 6.36, 13 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]phenyl]sulfonylcarbamate is sourced from PubChem (CID 19939753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).