(2S)-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-(propan-2-yl)propanamide

• ChemBase ID: 204281
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC(C)C)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)NC(C)C)C
• InChI: InChI=1S/C21H26N4O4/c1-11(2)22-18(26)12(3)25-19(27)21(4)17-14(8-9-24(21)20(25)28)15-10-13(29-5)6-7-16(15)23-17/h6-7,10-12,23H,8-9H2,1-5H3,(H,22,26)/t12-,21-/m0/s1
• InChIKey: GYMAJSAYPQXSNN-QKVFXAPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-N-isopropyl-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: 164260191
• PubChem CID: 7091684

CALCULATED PROPERTIES

• Acid pKa: 14.931023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5041713
• LogD (pH = 7.4): 1.5041713
• Log P: 1.5041713
• Molar Refractivity: 107.1123 cm^3
• Polarizability: 42.31779 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