(2R)-2-({2-[(15S)-10-(4-methylphenyl)-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: 214888
• Molecular Formular: C31H28N4O5S
• Molecular Mass: 568.64282
• Monoisotopic Mass: 568.17804102
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[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)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H28N4O5S/c1-17-11-13-18(14-12-17)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(16-41-2)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: GPEQRJREUHYPPF-HUSGHDHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({2-[(15S)-10-(4-methylphenyl)-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-methylphenyl)-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: 164270798
• PubChem CID: 16405552

CALCULATED PROPERTIES

• Acid pKa: 3.1980116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.225291
• LogD (pH = 7.4): 1.0586632
• Log P: 4.504458
• Molar Refractivity: 155.5035 cm^3
• Polarizability: 60.39698 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds