(2S)-N-heptyl-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]propanamide

• ChemBase ID: 202972
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCCCCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C24H32N4O3/c1-4-5-6-7-10-14-25-21(29)16(2)28-22(30)24(3)20-18(13-15-27(24)23(28)31)17-11-8-9-12-19(17)26-20/h8-9,11-12,16,26H,4-7,10,13-15H2,1-3H3,(H,25,29)/t16-,24-/m0/s1
• InChIKey: IRDOANXRVJCKEE-FYSMJZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-heptyl-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
• IUPAC Traditional name: (2S)-N-heptyl-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: 164258882
• PubChem CID: 16400462

CALCULATED PROPERTIES

• Acid pKa: 14.8875475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5460646
• LogD (pH = 7.4): 3.5460646
• Log P: 3.5460646
• Molar Refractivity: 119.1583 cm^3
• Polarizability: 47.15449 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds