(2S)-N-(2-methoxyethyl)-3-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]butanamide

• ChemBase ID: 210705
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCOC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C22H28N4O4/c1-13(2)17(19(27)23-10-12-30-4)26-20(28)22(3)18-15(9-11-25(22)21(26)29)14-7-5-6-8-16(14)24-18/h5-8,13,17,24H,9-12H2,1-4H3,(H,23,27)/t17-,22-/m0/s1
• InChIKey: NKQVFRRZBNVGFU-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-methoxyethyl)-3-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]butanamide
• IUPAC Traditional name: (2S)-N-(2-methoxyethyl)-3-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]butanamide

Database IDs

• PubChem SID: 164266615
• PubChem CID: 7093907

CALCULATED PROPERTIES

• Acid pKa: 14.807694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7289793
• LogD (pH = 7.4): 1.7289792
• Log P: 1.7289793
• Molar Refractivity: 111.5208 cm^3
• Polarizability: 44.172897 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds