2-[(1R)-1-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 184518
• Molecular Formular: C34H47N3O8S3
• Molecular Mass: 721.94728
• Monoisotopic Mass: 721.25252848
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)CC)[C@H](NC(=O)OC(C)(C)C)CCSC)c1nc(cs1)C
• Canonical SMILES: CSCC[C@H](C(=O)Oc1cc2oc([C@H](NC(=O)OC(C)(C)C)CCSC)c(c(=O)c2cc1CC)c1scc(n1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H47N3O8S3/c1-11-20-16-21-25(17-24(20)43-30(39)23(13-15-47-10)37-32(41)45-34(6,7)8)42-28(26(27(21)38)29-35-19(2)18-48-29)22(12-14-46-9)36-31(40)44-33(3,4)5/h16-18,22-23H,11-15H2,1-10H3,(H,36,40)(H,37,41)/t22-,23-/m1/s1
• InChIKey: CCTRUSIMDBHGKM-DHIUTWEWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R)-1-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 2-[(1R)-1-[(tert-butoxycarbonyl)amino]-3-(methylsulfanyl)propyl]-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164240428
• PubChem CID: 16395999

CALCULATED PROPERTIES

• Acid pKa: 12.633882
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.4670687
• LogD (pH = 7.4): 6.467067
• Log P: 6.467069
• Molar Refractivity: 191.008 cm^3
• Polarizability: 74.159645 Å^3
• Polar Surface Area: 142.15 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds