methyl (2S)-2-[(2S)-12-methoxy-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]propanoate

• ChemBase ID: 206538
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)OC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C19H21N3O5/c1-10(16(23)27-4)22-17(24)19(2)15-12(7-8-21(19)18(22)25)13-9-11(26-3)5-6-14(13)20-15/h5-6,9-10,20H,7-8H2,1-4H3/t10-,19-/m0/s1
• InChIKey: ZYRPHGFOPGXKIN-OVWNDWIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(2S)-12-methoxy-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]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(2S)-12-methoxy-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]propanoate

Database IDs

• PubChem SID: 164262448
• PubChem CID: 7092747

CALCULATED PROPERTIES

• Acid pKa: 15.33309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4599489
• LogD (pH = 7.4): 1.4599489
• Log P: 1.4599489
• Molar Refractivity: 95.9951 cm^3
• Polarizability: 38.21123 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds