(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-pentylpentanamide

• ChemBase ID: 210814
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCCCC)CC(C)C
• Canonical SMILES: CCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C25H34N4O3/c1-5-6-9-13-26-22(30)20(15-16(2)3)29-23(31)25(4)21-18(12-14-28(25)24(29)32)17-10-7-8-11-19(17)27-21/h7-8,10-11,16,20,27H,5-6,9,12-15H2,1-4H3,(H,26,30)/t20-,25-/m0/s1
• InChIKey: PSOZGBXLJXJJBO-CPJSRVTESA-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-pentylpentanamide
• 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-pentylpentanamide

Database IDs

• PubChem SID: 164266724
• PubChem CID: 16403503

CALCULATED PROPERTIES

• Acid pKa: 14.889335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9110374
• LogD (pH = 7.4): 3.9110374
• Log P: 3.9110374
• Molar Refractivity: 123.6299 cm^3
• Polarizability: 48.996414 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