(2S)-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-nonylpropanamide

• ChemBase ID: 203846
• Molecular Formular: C26H36N4O3
• Molecular Mass: 452.58904
• Monoisotopic Mass: 452.27874103
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCCCCCCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C26H36N4O3/c1-4-5-6-7-8-9-12-16-27-23(31)18(2)30-24(32)26(3)22-20(15-17-29(26)25(30)33)19-13-10-11-14-21(19)28-22/h10-11,13-14,18,28H,4-9,12,15-17H2,1-3H3,(H,27,31)/t18-,26-/m0/s1
• InChIKey: RFKCINWRKOTKCZ-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-nonylpropanamide
• IUPAC Traditional name: (2S)-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-nonylpropanamide

Database IDs

• PubChem SID: 164259756
• PubChem CID: 16400962

CALCULATED PROPERTIES

• Acid pKa: 14.900913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.435202
• LogD (pH = 7.4): 4.435202
• Log P: 4.435202
• Molar Refractivity: 128.3603 cm^3
• Polarizability: 50.838676 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds