[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-oxo-3-{[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}propyl]disulfanyl}propanoate

• ChemBase ID: 184248
• Molecular Formular: C28H48N2O18S2
• Molecular Mass: 764.81332
• Monoisotopic Mass: 764.23435471
• SMILES: C1(C([C@H](C(O[C@@H]1O)COC(=O)[C@H](NC(=O)OC(C)(C)C)CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC1O[C@@H](C(C([C@H]1O)O)O)O)O)O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)CSSC[C@H](C(=O)OCC1O[C@H](O)C(C([C@H]1O)O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H48N2O18S2/c1-27(2,3)47-25(41)29-11(21(37)43-7-13-15(31)17(33)19(35)23(39)45-13)9-49-50-10-12(30-26(42)48-28(4,5)6)22(38)44-8-14-16(32)18(34)20(36)24(40)46-14/h11-20,23-24,31-36,39-40H,7-10H2,1-6H3,(H,29,41)(H,30,42)/t11-,12-,13?,14?,15+,16+,17?,18?,19?,20?,23+,24+/m1/s1
• InChIKey: NVRUMGAPYRSOQF-JEZHBRGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-oxo-3-{[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}propyl]disulfanyl}propanoate
• IUPAC Traditional name: [(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-oxo-3-{[(3R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}propyl]disulfanyl}propanoate

Database IDs

• PubChem SID: 164240158
• PubChem CID: 16395927

CALCULATED PROPERTIES

• Acid pKa: 10.990054
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -2.9248269
• LogD (pH = 7.4): -2.9249365
• Log P: -2.9248257
• Molar Refractivity: 169.4802 cm^3
• Polarizability: 69.372856 Å^3
• Polar Surface Area: 309.56 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds