(2S)-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]-N-propylpentanamide

• ChemBase ID: 209686
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCC)CC(C)C
• Canonical SMILES: CCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C23H30N4O3/c1-5-11-24-20(28)18(13-14(2)3)27-21(29)23(4)19-16(10-12-26(23)22(27)30)15-8-6-7-9-17(15)25-19/h6-9,14,18,25H,5,10-13H2,1-4H3,(H,24,28)/t18-,23-/m0/s1
• InChIKey: SXWGBHRNNAAWBT-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-propylpentanamide
• IUPAC Traditional name: (2S)-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]-N-propylpentanamide

Database IDs

• PubChem SID: 164265596
• PubChem CID: 7093585

CALCULATED PROPERTIES

• Acid pKa: 14.874377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0219002
• LogD (pH = 7.4): 3.0219002
• Log P: 3.0219002
• Molar Refractivity: 114.4279 cm^3
• Polarizability: 45.312935 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds