(1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-[2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carbonyl]cyclohexyl acetate

• ChemBase ID: 183151
• Molecular Formular: C28H42N4O12
• Molecular Mass: 626.65268
• Monoisotopic Mass: 626.2799228
• SMILES: [C@@]1(C(=O)N2C(C(=O)NC(C(=O)NCC(=O)N)CC(C)C)CCC2)(C[C@@H]([C@@H]([C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)[C@]1(OC(=O)C)C[C@H](OC(=O)C)[C@H]([C@H](C1)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C28H42N4O12/c1-14(2)10-19(25(38)30-13-23(29)37)31-26(39)20-8-7-9-32(20)27(40)28(44-18(6)36)11-21(41-15(3)33)24(43-17(5)35)22(12-28)42-16(4)34/h14,19-22,24H,7-13H2,1-6H3,(H2,29,37)(H,30,38)(H,31,39)/t19?,20?,21-,22-,24-,28+/m0/s1
• InChIKey: RQYVNLFZFJRHIB-IICKXSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-[2-({1-[(carbamoylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carbonyl]cyclohexyl acetate
• IUPAC Traditional name: (1S,2R,3S,5R)-2,3,5-tris(acetyloxy)-5-(2-{[1-(carbamoylmethylcarbamoyl)-3-methylbutyl]carbamoyl}pyrrolidine-1-carbonyl)cyclohexyl acetate

Database IDs

• PubChem SID: 164239061
• PubChem CID: 16395626

CALCULATED PROPERTIES

• Acid pKa: 11.915051
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.3892765
• LogD (pH = 7.4): -2.389288
• Log P: -2.3892763
• Molar Refractivity: 146.8944 cm^3
• Polarizability: 59.119373 Å^3
• Polar Surface Area: 226.8 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds