(2S)-N-(4-ethoxyphenyl)-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: 202947
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)Nc1ccc(cc1)OCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C25H26N4O4/c1-4-33-17-11-9-16(10-12-17)26-22(30)15(2)29-23(31)25(3)21-19(13-14-28(25)24(29)32)18-7-5-6-8-20(18)27-21/h5-12,15,27H,4,13-14H2,1-3H3,(H,26,30)/t15-,25-/m0/s1
• InChIKey: SSZIYVYETRVFDE-MQNRADLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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: 164258857
• PubChem CID: 16400452

CALCULATED PROPERTIES

• Acid pKa: 13.052907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1051648
• LogD (pH = 7.4): 3.1051638
• Log P: 3.1051648
• Molar Refractivity: 124.2519 cm^3
• Polarizability: 48.206264 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