(2R)-3-hydroxy-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)butanoic acid

• ChemBase ID: 215435
• Molecular Formular: C31H28N4O6
• Molecular Mass: 552.57722
• Monoisotopic Mass: 552.20088464
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)N[C@@H](C(=O)O)C(O)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@@H](C(=O)O)C(O)C
• InChI: InChI=1S/C31H28N4O6/c1-16-11-13-18(14-12-16)27-26-21(19-7-3-5-9-22(19)32-26)15-24-29(38)35(31(41)34(24)27)23-10-6-4-8-20(23)28(37)33-25(17(2)36)30(39)40/h3-14,17,24-25,27,32,36H,15H2,1-2H3,(H,33,37)(H,39,40)/t17?,24-,25+,27?/m0/s1
• InChIKey: XRYREAYTBCMORS-PDVHUPNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-hydroxy-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)butanoic acid
• IUPAC Traditional name: (2R)-3-hydroxy-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)butanoic acid

Database IDs

• PubChem SID: 164271345
• PubChem CID: 16406024

CALCULATED PROPERTIES

• Acid pKa: 3.1098447
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.077049
• LogD (pH = 7.4): -0.021446668
• Log P: 3.4385617
• Molar Refractivity: 149.0887 cm^3
• Polarizability: 57.96602 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds