(2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 209136
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N1CCCC1)C(C)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H28N4O3/c1-14(2)18(20(28)25-11-6-7-12-25)27-21(29)23(3)19-16(10-13-26(23)22(27)30)15-8-4-5-9-17(15)24-19/h4-5,8-9,14,18,24H,6-7,10-13H2,1-3H3/t18-,23-/m0/s1
• InChIKey: UKKHCHPPOXFENX-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-[(2S)-3-methyl-1-oxo-1-(pyrrolidin-1-yl)butan-2-yl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164265046
• PubChem CID: 7093484

CALCULATED PROPERTIES

• Acid pKa: 14.986727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4054284
• LogD (pH = 7.4): 2.4054284
• Log P: 2.4054284
• Molar Refractivity: 112.915 cm^3
• Polarizability: 44.58539 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds