(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-(3-methylbutyl)pentanamide

• ChemBase ID: 209148
• 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)NCCC(C)C)CC(C)C
• Canonical SMILES: CC(CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C)C
• InChI: InChI=1S/C25H34N4O3/c1-15(2)10-12-26-22(30)20(14-16(3)4)29-23(31)25(5)21-18(11-13-28(25)24(29)32)17-8-6-7-9-19(17)27-21/h6-9,15-16,20,27H,10-14H2,1-5H3,(H,26,30)/t20-,25-/m0/s1
• InChIKey: VLSDHSZPADZWSO-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-(3-methylbutyl)pentanamide
• 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-(3-methylbutyl)pentanamide

Database IDs

• PubChem SID: 164265058
• PubChem CID: 16402630

CALCULATED PROPERTIES

• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.889249
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7534878
• LogD (pH = 7.4): 3.7534878
• Log P: 3.7534878
• Molar Refractivity: 123.5775 cm^3
• Polarizability: 48.996414 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds