(2R)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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: 215220
• Molecular Formular: C33H32N4O5S
• Molecular Mass: 596.69598
• Monoisotopic Mass: 596.20934114
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)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(C)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C33H32N4O5S/c1-18(2)19-12-14-20(15-13-19)29-28-23(21-8-4-6-10-24(21)34-28)16-27-31(39)37(33(42)36(27)29)26-11-7-5-9-22(26)30(38)35-25(17-43-3)32(40)41/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29?/m0/s1
• InChIKey: ZKHTXIYKUGYPNW-QJHPZVHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-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: 164271130
• PubChem CID: 16405842

CALCULATED PROPERTIES

• Acid pKa: 3.1980116
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9568787
• LogD (pH = 7.4): 1.790251
• Log P: 5.2360454
• Molar Refractivity: 164.6531 cm^3
• Polarizability: 64.075455 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds