4-[benzyl({2-[(diphenyl-1,3-oxazol-4-yl)formamido]ethyl})carbamoyl]-2-decanamidobutanoic acid

• ChemBase ID: 153106
• Molecular Formular: C40H48N4O6
• Molecular Mass: 680.83232
• Monoisotopic Mass: 680.35738528
• SMILES: CCCCCCCCCC(=O)NC(CCC(=O)N(CCNC(=O)c1c(oc(n1)c1ccccc1)c1ccccc1)Cc1ccccc1)C(=O)O
• Canonical SMILES: CCCCCCCCCC(=O)NC(C(=O)O)CCC(=O)N(Cc1ccccc1)CCNC(=O)c1nc(oc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H48N4O6/c1-2-3-4-5-6-7-17-24-34(45)42-33(40(48)49)25-26-35(46)44(29-30-18-11-8-12-19-30)28-27-41-38(47)36-37(31-20-13-9-14-21-31)50-39(43-36)32-22-15-10-16-23-32/h8-16,18-23,33H,2-7,17,24-29H2,1H3,(H,41,47)(H,42,45)(H,48,49)
• InChIKey: WEKFGLUSHCQPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl({2-[(diphenyl-1,3-oxazol-4-yl)formamido]ethyl})carbamoyl]-2-decanamidobutanoic acid
• IUPAC Traditional name: 4-[benzyl({2-[(diphenyl-1,3-oxazol-4-yl)formamido]ethyl})carbamoyl]-2-decanamidobutanoic acid
• Synonyms: 4-(Benzyl-(2-[(2,5-diphenyloxazole-4-carbonyl)amino]ethyl)carbamoyl)-2-decanoylaminobutyric acid; SC-ααδ9

Database IDs

• CAS Number: 219905-91-6
• MDL Number: MFCD03453013
• PubChem SID: 162247246
• PubChem CID: 396038

CALCULATED PROPERTIES

• Acid pKa: 3.956869
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.309194
• LogD (pH = 7.4): 3.6768575
• Log P: 6.8601594
• Molar Refractivity: 202.3104 cm^3
• Polarizability: 76.0534 Å^3
• Polar Surface Area: 141.84 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL; H2O: insoluble
• 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

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C40H48N4O6

DETAILS

Sigma Aldrich - S2938

Biochem/physiol Actions
Inhibitor of Cdc25A protein phosphatase and inducer of IGF-1-resistant apoptosis.