(2S)-N-cyclohexyl-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]propanamide

• ChemBase ID: 204607
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCCCC1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C24H30N4O4/c1-14(21(29)25-15-7-5-4-6-8-15)28-22(30)24(2)20-17(11-12-27(24)23(28)31)18-13-16(32-3)9-10-19(18)26-20/h9-10,13-15,26H,4-8,11-12H2,1-3H3,(H,25,29)/t14-,24-/m0/s1
• InChIKey: IPMVKPVQPJVLLW-BSEYFRJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-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]propanamide
• IUPAC Traditional name: (2S)-N-cyclohexyl-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]propanamide

Database IDs

• PubChem SID: 164260517
• PubChem CID: 16401174

CALCULATED PROPERTIES

• Acid pKa: 14.948112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5300589
• LogD (pH = 7.4): 2.5300589
• Log P: 2.5300589
• Molar Refractivity: 118.9591 cm^3
• Polarizability: 47.109394 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds