(1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate

• ChemBase ID: 176268
• Molecular Formular: C27H32I3N3O13
• Molecular Mass: 987.26869
• Monoisotopic Mass: 986.9069321
• SMILES: c1(c(c(c(c(c1I)C(=O)NC(COC(=O)C)COC(=O)C)I)NC(=O)[C@H](C)OC(=O)C)I)C(=O)NC(COC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)O[C@H](C(=O)Nc1c(I)c(C(=O)NC(COC(=O)C)COC(=O)C)c(c(c1I)C(=O)NC(COC(=O)C)COC(=O)C)I)C
• InChI: InChI=1S/C27H32I3N3O13/c1-11(46-16(6)38)25(39)33-24-22(29)19(26(40)31-17(7-42-12(2)34)8-43-13(3)35)21(28)20(23(24)30)27(41)32-18(9-44-14(4)36)10-45-15(5)37/h11,17-18H,7-10H2,1-6H3,(H,31,40)(H,32,41)(H,33,39)/t11-/m0/s1
• InChIKey: HTWGNAGGXTUGOV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate
• IUPAC Traditional name: (1S)-1-{[3,5-bis({[1,3-bis(acetyloxy)propan-2-yl]carbamoyl})-2,4,6-triiodophenyl]carbamoyl}ethyl acetate
• Synonyms: Penta-O-acetyliopamidol; N1,N3-Bis[2-(acetyloxy)-1-[(acetyloxy)methyl]ethyl]-5-[[(2S)-2-(acetyloxy)-1-oxopropyl]amino]-2,4,6-triiodo-1,3-benzenedicarboxamide; Penta-O-acetyl Iopamidol

Database IDs

• CAS Number: 289890-55-7
• PubChem SID: 164232178
• PubChem CID: 11263180

CALCULATED PROPERTIES

• Acid pKa: 10.988554
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.4626904
• LogD (pH = 7.4): 1.4625863
• Log P: 1.4626917
• Molar Refractivity: 185.4219 cm^3
• Polarizability: 72.702934 Å^3
• Polar Surface Area: 218.8 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - P227000

Protected Iopamidol.