3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

C30H36N6O6S2 — CID 71050000

IUPAC3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)cnc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H36N6O6S2/c1-30(2,33-18-27(37)21-7-6-8-23(15-21)35-44(41,42)25-9-4-3-5-10-25)12-13-36-20-32-26-16-22(17-31-28(26)36)29(38)34-24-11-14-43(39,40)19-24/h3-10,15-17,20,24,27,33,35,37H,11-14,18-19H2,1-2H3,(H,34,38)/t24?,27-/m0/s1
InChIKeyXJVOERPEPJXSAJ-WKDCXCOVSA-N
MW640.79 g/mol
LogP2.64
Rot. Bonds12

About 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide

3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 71050000) has the molecular formula C30H36N6O6S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID71050000
Molecular FormulaC30H36N6O6S2
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide
SMILESCC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)cnc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H36N6O6S2/c1-30(2,33-18-27(37)21-7-6-8-23(15-21)35-44(41,42)25-9-4-3-5-10-25)12-13-36-20-32-26-16-22(17-31-28(26)36)29(38)34-24-11-14-43(39,40)19-24/h3-10,15-17,20,24,27,33,35,37H,11-14,18-19H2,1-2H3,(H,34,38)/t24?,27-/m0/s1
InChIKeyXJVOERPEPJXSAJ-WKDCXCOVSA-N
XLogP2.64
TPSA172.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.79
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide (CID 71050000) is 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is CC(C)(CCn1cnc2cc(C(=O)NC3CCS(=O)(=O)C3)cnc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is XJVOERPEPJXSAJ-WKDCXCOVSA-N. The full InChI is InChI=1S/C30H36N6O6S2/c1-30(2,33-18-27(37)21-7-6-8-23(15-21)35-44(41,42)25-9-4-3-5-10-25)12-13-36-20-32-26-16-22(17-31-28(26)36)29(38)34-24-11-14-43(39,40)19-24/h3-10,15-17,20,24,27,33,35,37H,11-14,18-19H2,1-2H3,(H,34,38)/t24?,27-/m0/s1.
What are the key properties of 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide?
3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-(1,1-dioxothiolan-3-yl)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 71050000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).