(2S)-3-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-pentylbutanamide

• ChemBase ID: 208284
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCCC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C24H32N4O3/c1-5-6-9-13-25-21(29)19(15(2)3)28-22(30)24(4)20-17(12-14-27(24)23(28)31)16-10-7-8-11-18(16)26-20/h7-8,10-11,15,19,26H,5-6,9,12-14H2,1-4H3,(H,25,29)/t19-,24-/m0/s1
• InChIKey: FQZAFHLKDGVMKO-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-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-pentylbutanamide
• IUPAC Traditional name: (2S)-3-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-pentylbutanamide

Database IDs

• PubChem SID: 164264194
• PubChem CID: 7093199

CALCULATED PROPERTIES

• Acid pKa: 14.8778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5444224
• LogD (pH = 7.4): 3.5444224
• Log P: 3.5444224
• Molar Refractivity: 118.9519 cm^3
• Polarizability: 47.15449 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds