2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide

• ChemBase ID: 202621
• Molecular Formular: C32H32N4O4
• Molecular Mass: 536.62088
• Monoisotopic Mass: 536.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC(CCc2ccccc2)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C32H32N4O4/c1-20(13-14-21-9-5-4-6-10-21)33-29(37)24-11-7-8-12-27(24)36-30(38)32(2)28-23(17-18-35(32)31(36)39)25-19-22(40-3)15-16-26(25)34-28/h4-12,15-16,19-20,34H,13-14,17-18H2,1-3H3,(H,33,37)/t20?,32-/m0/s1
• InChIKey: GDNXZMTWTSWJRT-JVRMGLIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide
• IUPAC Traditional name: 2-[(2S)-12-methoxy-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]-N-(4-phenylbutan-2-yl)benzamide

Database IDs

• PubChem SID: 164258531
• PubChem CID: 16400259

CALCULATED PROPERTIES

• Acid pKa: 14.186449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.87386
• LogD (pH = 7.4): 4.87386
• Log P: 4.8738604
• Molar Refractivity: 152.7876 cm^3
• Polarizability: 59.418777 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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