N-[4-(benzyloxy)phenyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203360
• Molecular Formular: C34H28N4O4
• Molecular Mass: 556.61052
• Monoisotopic Mass: 556.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H28N4O4/c1-34-30-26(25-11-5-7-13-28(25)36-30)19-20-37(34)33(41)38(32(34)40)29-14-8-6-12-27(29)31(39)35-23-15-17-24(18-16-23)42-21-22-9-3-2-4-10-22/h2-18,36H,19-21H2,1H3,(H,35,39)/t34-/m0/s1
• InChIKey: KELVXJMEPCLUGB-UMSFTDKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)phenyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-[4-(benzyloxy)phenyl]-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164259270
• PubChem CID: 6571142

CALCULATED PROPERTIES

• Acid pKa: 11.399736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.7416234
• LogD (pH = 7.4): 5.7415824
• Log P: 5.741624
• Molar Refractivity: 160.5712 cm^3
• Polarizability: 61.831337 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds