(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-4-methylpentanoate

• ChemBase ID: 183514
• Molecular Formular: C35H46N2O10
• Molecular Mass: 654.74714
• Monoisotopic Mass: 654.31524568
• SMILES: C12C([C@H](OC1OC(O2)(C)C)[C@H]1OC(OC1)(C)C)OC(=O)[C@H](NC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)OC1C2OC(OC2O[C@@H]1[C@@H]1COC(O1)(C)C)(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C35H46N2O10/c1-21(2)17-25(31(39)43-28-27(26-20-42-34(3,4)45-26)44-32-29(28)46-35(5,6)47-32)36-30(38)24(18-22-13-9-7-10-14-22)37-33(40)41-19-23-15-11-8-12-16-23/h7-16,21,24-29,32H,17-20H2,1-6H3,(H,36,38)(H,37,40)/t24-,25-,26+,27-,28?,29?,32?/m1/s1
• InChIKey: KGEPVCXTBBKCDN-JEIIDXDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-4-methylpentanoate
• IUPAC Traditional name: (5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl (2R)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-4-methylpentanoate

Database IDs

• PubChem SID: 164239424
• PubChem CID: 16395723

CALCULATED PROPERTIES

• Acid pKa: 12.142692
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.0945983
• LogD (pH = 7.4): 5.094591
• Log P: 5.0945983
• Molar Refractivity: 168.6125 cm^3
• Polarizability: 67.507835 Å^3
• Polar Surface Area: 139.88 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds