(2S)-N-[(2-methoxyphenyl)methyl]-4-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]pentanamide

• ChemBase ID: 210353
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1c(OC)cccc1)CC(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C28H32N4O4/c1-17(2)15-22(25(33)29-16-18-9-5-8-12-23(18)36-4)32-26(34)28(3)24-20(13-14-31(28)27(32)35)19-10-6-7-11-21(19)30-24/h5-12,17,22,30H,13-16H2,1-4H3,(H,29,33)/t22-,28-/m0/s1
• InChIKey: VTXSKFRFGRSNNQ-DWACAAAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-methoxyphenyl)methyl]-4-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]pentanamide
• IUPAC Traditional name: (2S)-N-[(2-methoxyphenyl)methyl]-4-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]pentanamide

Database IDs

• PubChem SID: 164266263
• PubChem CID: 16403251

CALCULATED PROPERTIES

• Acid pKa: 14.7595415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7093716
• LogD (pH = 7.4): 3.7093716
• Log P: 3.7093716
• Molar Refractivity: 136.2311 cm^3
• Polarizability: 53.73934 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds