butyl N-({3-[4-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl}sulfonyl)carbamate

• ChemBase ID: 153712
• Molecular Formular: C30H38N4O4S2
• Molecular Mass: 582.77712
• Monoisotopic Mass: 582.23344772
• SMILES: CCCCOC(=O)NS(=O)(=O)c1c(cc(s1)CC(C)C)c1ccc(cc1)Cn1c(nc2c1nc(cc2C)C)CC
• Canonical SMILES: CCCCOC(=O)NS(=O)(=O)c1sc(cc1c1ccc(cc1)Cn1c(CC)nc2c1nc(C)cc2C)CC(C)C
• InChI: InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
• InChIKey: RINPELQWLUGERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-({3-[4-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl}sulfonyl)carbamate
• IUPAC Traditional name: butyl N-{3-[4-({2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl}methyl)phenyl]-5-(2-methylpropyl)thiophen-2-ylsulfonyl}carbamate
• Synonyms: 5,7-Dimethyl-2-ethyl-3-[[4-[2-(n-butyloxycarbonylsulfonamido)-5-isobutyl-3-thienyl]phenyl]methyl]imidazo-[4,5-b]-pyridine; L-162,313

Database IDs

• CAS Number: 151488-11-8
• MDL Number: MFCD00915204
• PubChem SID: 24278791; 162247851
• PubChem CID: 6603900

CALCULATED PROPERTIES

• Acid pKa: 4.657368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.1079693
• LogD (pH = 7.4): 6.8418045
• Log P: 7.547114
• Molar Refractivity: 158.3266 cm^3
• Polarizability: 63.731518 Å^3
• Polar Surface Area: 103.18 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... AGTR1(185)rat ... Agtr1(24180)

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C30H38N4O4S2

DETAILS

Sigma Aldrich - L1415

Biochem/physiol Actions
Non-peptide AT1 receptor agonist.