(2S)-N-(2-methoxyethyl)-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]propanamide

• ChemBase ID: 202976
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCOC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C20H24N4O4/c1-12(17(25)21-9-11-28-3)24-18(26)20(2)16-14(8-10-23(20)19(24)27)13-6-4-5-7-15(13)22-16/h4-7,12,22H,8-11H2,1-3H3,(H,21,25)/t12-,20-/m0/s1
• InChIKey: XIJNZHDTBXKZDT-YUNKPMOVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258886
• PubChem CID: 7091298

CALCULATED PROPERTIES

• Acid pKa: 14.787296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84148407
• LogD (pH = 7.4): 0.84148407
• Log P: 0.84148407
• Molar Refractivity: 102.5252 cm^3
• Polarizability: 40.496937 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds