7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid

• ChemBase ID: 156049
• Molecular Formular: C25H37N3O5
• Molecular Mass: 459.57838
• Monoisotopic Mass: 459.2733213
• SMILES: c1ccc(cc1)CN1C(=O)C(N(C1=O)NCC(C1CCCCC1)O)CCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCC1N(NCC(C2CCCCC2)O)C(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)
• InChIKey: YZJVWSKJHGEIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
• IUPAC Traditional name: 7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid
• Synonyms: 3-[(2-Cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxo-1-(phenylmethyl)- 4-imidazolidineheptanoic acid; BW A868C

Database IDs

• CAS Number: 118675-50-6
• MDL Number: MFCD00877696
• PubChem SID: 162250187
• PubChem CID: 122021

CALCULATED PROPERTIES

• Acid pKa: 3.7762825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.60552
• LogD (pH = 7.4): 0.9526387
• Log P: 3.0040574
• Molar Refractivity: 134.7628 cm^3
• Polarizability: 48.859913 Å^3
• Polar Surface Area: 110.18 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble >5 mg/mL
• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C25H37N3O5

DETAILS

Sigma Aldrich - B9180

Biochem/physiol Actions
BW A868C is a potent, selective DP prostanoid receptor antagonist.