(2S)-N-(2-methoxyethyl)-4-methyl-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]pentanamide

• ChemBase ID: 208552
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCOC)CC(C)C
• Canonical SMILES: COCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C23H30N4O4/c1-14(2)13-18(20(28)24-10-12-31-4)27-21(29)23(3)19-16(9-11-26(23)22(27)30)15-7-5-6-8-17(15)25-19/h5-8,14,18,25H,9-13H2,1-4H3,(H,24,28)/t18-,23-/m0/s1
• InChIKey: GSETZVKGSMDGJJ-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-4-methyl-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]pentanamide
• IUPAC Traditional name: (2S)-N-(2-methoxyethyl)-4-methyl-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]pentanamide

Database IDs

• PubChem SID: 164264462
• PubChem CID: 7093262

CALCULATED PROPERTIES

• Acid pKa: 14.824758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0955942
• LogD (pH = 7.4): 2.0955942
• Log P: 2.0955942
• Molar Refractivity: 116.1988 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