(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-(3-methylbutyl)propanamide

• ChemBase ID: 206949
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC(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)NCCC(C)C)C
• InChI: InChI=1S/C23H30N4O4/c1-13(2)8-10-24-20(28)14(3)27-21(29)23(4)19-16(9-11-26(23)22(27)30)17-12-15(31-5)6-7-18(17)25-19/h6-7,12-14,25H,8-11H2,1-5H3,(H,24,28)/t14-,23-/m0/s1
• InChIKey: XYWBRSAMTKBAQJ-PSLXWICFSA-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-(3-methylbutyl)propanamide
• IUPAC Traditional 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-(3-methylbutyl)propanamide

Database IDs

• PubChem SID: 164262859
• PubChem CID: 7092856

CALCULATED PROPERTIES

• Acid pKa: 15.0335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3417065
• LogD (pH = 7.4): 2.3417065
• Log P: 2.3417065
• Molar Refractivity: 116.3671 cm^3
• Polarizability: 45.99496 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds