(2R)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 214778
• Molecular Formular: C31H28N4O6S
• Molecular Mass: 584.64222
• Monoisotopic Mass: 584.17295564
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)N[C@H](C(=O)O)CSC)cccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H28N4O6S/c1-41-18-13-11-17(12-14-18)27-26-21(19-7-3-5-9-22(19)32-26)15-25-29(37)35(31(40)34(25)27)24-10-6-4-8-20(24)28(36)33-23(16-42-2)30(38)39/h3-14,23,25,27,32H,15-16H2,1-2H3,(H,33,36)(H,38,39)/t23-,25-,27?/m0/s1
• InChIKey: JOYRGVYFBKGKCR-HUSGHDHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-({2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]phenyl}formamido)-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164270688
• PubChem CID: 16405456

CALCULATED PROPERTIES

• Acid pKa: 3.1980116
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5541983
• LogD (pH = 7.4): 0.3875706
• Log P: 3.8333652
• Molar Refractivity: 156.9255 cm^3
• Polarizability: 61.161373 Å^3
• Polar Surface Area: 132.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds