(2S)-2-[(2S)-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-(propan-2-yloxy)propyl]propanamide

• ChemBase ID: 202466
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOC(C)C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)C
• InChI: InChI=1S/C23H30N4O4/c1-14(2)31-13-7-11-24-20(28)15(3)27-21(29)23(4)19-17(10-12-26(23)22(27)30)16-8-5-6-9-18(16)25-19/h5-6,8-9,14-15,25H,7,10-13H2,1-4H3,(H,24,28)/t15-,23-/m0/s1
• InChIKey: CPVZKIXNEICQJF-WNSKOXEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-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-(propan-2-yloxy)propyl]propanamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-2-[(2S)-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: 164258376
• PubChem CID: 7091126

CALCULATED PROPERTIES

• Acid pKa: 14.856339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6748267
• LogD (pH = 7.4): 1.6748267
• Log P: 1.6748267
• Molar Refractivity: 116.558 cm^3
• Polarizability: 46.011833 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds