2-[(15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase ID: 208516
• Molecular Formular: C35H30N4O4
• Molecular Mass: 570.6371
• Monoisotopic Mass: 570.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(cc2)C)cccc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C35H30N4O4/c1-21-14-16-22(17-15-21)20-36-33(40)26-11-4-6-13-29(26)39-34(41)30-19-27-25-10-3-5-12-28(25)37-31(27)32(38(30)35(39)42)23-8-7-9-24(18-23)43-2/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: RWQAKRJFNLKPMJ-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-methoxyphenyl)-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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-methoxyphenyl)-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]-N-[(4-methylphenyl)methyl]benzamide

Database IDs

• PubChem SID: 164264426
• PubChem CID: 16402288

CALCULATED PROPERTIES

• Acid pKa: 12.892788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.588951
• LogD (pH = 7.4): 5.5889497
• Log P: 5.588951
• Molar Refractivity: 163.6235 cm^3
• Polarizability: 63.411835 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds