methyl (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]-3-phenylpropanoate

• ChemBase ID: 206986
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O4/c1-24-20-17(16-10-6-7-11-18(16)25-20)12-13-26(24)23(30)27(22(24)29)19(21(28)31-2)14-15-8-4-3-5-9-15/h3-11,19,25H,12-14H2,1-2H3/t19-,24-/m0/s1
• InChIKey: JUGNIVKPCKWALS-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (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]-3-phenylpropanoate
• IUPAC Traditional name: methyl (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]-3-phenylpropanoate

Database IDs

• PubChem SID: 164262896
• PubChem CID: 6572474

CALCULATED PROPERTIES

• Acid pKa: 15.004279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2739465
• LogD (pH = 7.4): 3.2739465
• Log P: 3.2739465
• Molar Refractivity: 114.1509 cm^3
• Polarizability: 45.25545 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds