2-[(15S)-10-(4-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-phenylbutan-2-yl)benzamide

• ChemBase ID: 215440
• Molecular Formular: C37H34N4O4
• Molecular Mass: 598.69026
• Monoisotopic Mass: 598.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C37H34N4O4/c1-23(16-17-24-10-4-3-5-11-24)38-35(42)28-13-7-9-15-31(28)41-36(43)32-22-29-27-12-6-8-14-30(27)39-33(29)34(40(32)37(41)44)25-18-20-26(45-2)21-19-25/h3-15,18-21,23,32,34,39H,16-17,22H2,1-2H3,(H,38,42)/t23?,32-,34?/m0/s1
• InChIKey: QTSFWSGMTXRFNS-FEBIIHTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(4-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-phenylbutan-2-yl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(4-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-phenylbutan-2-yl)benzamide

Database IDs

• PubChem SID: 164271350
• PubChem CID: 16406027

CALCULATED PROPERTIES

• Acid pKa: 12.899103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.225334
• LogD (pH = 7.4): 6.225333
• Log P: 6.2253346
• Molar Refractivity: 172.3571 cm^3
• Polarizability: 67.1801 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds