methyl 6-[(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]hexanoate

• ChemBase ID: 202670
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCC(=O)OC)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: COC(=O)CCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H25N3O4/c1-21-18-15(14-8-5-6-9-16(14)22-18)11-13-24(21)20(27)23(19(21)26)12-7-3-4-10-17(25)28-2/h5-6,8-9,22H,3-4,7,10-13H2,1-2H3/t21-/m0/s1
• InChIKey: XFLGNTIQVDAMNG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[(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]hexanoate
• IUPAC Traditional name: methyl 6-[(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]hexanoate

Database IDs

• PubChem SID: 164258580
• PubChem CID: 6570649

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4636672
• LogD (pH = 7.4): 2.4636672
• Log P: 2.4636672
• Molar Refractivity: 103.6944 cm^3
• Polarizability: 41.191383 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds