(2S)-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-hydroxybutanoic acid

• ChemBase ID: 214285
• Molecular Formular: C33H32N4O6
• Molecular Mass: 580.63038
• Monoisotopic Mass: 580.23218476
• 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)C(O)C)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)N[C@H](C(=O)O)C(O)C)C
• InChI: InChI=1S/C33H32N4O6/c1-17(2)19-12-14-20(15-13-19)29-28-23(21-8-4-6-10-24(21)34-28)16-26-31(40)37(33(43)36(26)29)25-11-7-5-9-22(25)30(39)35-27(18(3)38)32(41)42/h4-15,17-18,26-27,29,34,38H,16H2,1-3H3,(H,35,39)(H,41,42)/t18?,26-,27-,29?/m0/s1
• InChIKey: BABILCSRBAVHQL-AAPCLKOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270195
• PubChem CID: 16405323

CALCULATED PROPERTIES

• Acid pKa: 3.1098447
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8086368
• LogD (pH = 7.4): 0.7101411
• Log P: 4.1701493
• Molar Refractivity: 158.2383 cm^3
• Polarizability: 61.641518 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds