benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate

• ChemBase ID: 162179
• Molecular Formular: C32H29BrClN3O7
• Molecular Mass: 682.94556
• Monoisotopic Mass: 681.08773996
• SMILES: Brc1c(cc2c(c1)ncn(c2=O)CC(=O)C[C@@H]1N(CCC[C@H]1OC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Cl
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)C[C@H]1[C@@H](CCCN1C(=O)OCc1ccccc1)OC(=O)OCc1ccccc1
• InChI: InChI=1S/C32H29BrClN3O7/c33-25-16-27-24(15-26(25)34)30(39)36(20-35-27)17-23(38)14-28-29(44-32(41)43-19-22-10-5-2-6-11-22)12-7-13-37(28)31(40)42-18-21-8-3-1-4-9-21/h1-6,8-11,15-16,20,28-29H,7,12-14,17-19H2/t28-,29+/m0/s1
• InChIKey: CFWMRNBQVYXLTK-URLMMPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S,3R)-3-{[(benzyloxy)carbonyl]oxy}-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidine-1-carboxylate
• Synonyms: (2R,3S)-rel-2-[3-(7-Bromo-6-chloro-4-oxo-3(4H)-quinazolinyl)-2-oxopropyl]-3-[[(phenylmethoxy)carbonyl]oxy]-1-piperidinecarboxylic Acid Phenylmethyl Ester; N,O-Bis(benzyloxycarbonyl) Halofuginone

Database IDs

• CAS Number: 1246816-41-0
• PubChem SID: 162256314
• PubChem CID: 71314032

CALCULATED PROPERTIES

• Acid pKa: 17.015375
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.4479914
• LogD (pH = 7.4): 6.4481115
• Log P: 6.448113
• Molar Refractivity: 167.0566 cm^3
• Polarizability: 63.75841 Å^3
• Polar Surface Area: 114.81 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - B410895

Protected Halofuginone.