(2S)-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]-N-[3-(propan-2-yloxy)propyl]butanamide

• ChemBase ID: 209462
• Molecular Formular: C25H34N4O4
• Molecular Mass: 454.56186
• Monoisotopic Mass: 454.25800559
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOC(C)C)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(OCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C)C
• InChI: InChI=1S/C25H34N4O4/c1-15(2)20(22(30)26-12-8-14-33-16(3)4)29-23(31)25(5)21-18(11-13-28(25)24(29)32)17-9-6-7-10-19(17)27-21/h6-7,9-10,15-16,20,27H,8,11-14H2,1-5H3,(H,26,30)/t20-,25-/m0/s1
• InChIKey: BBFGNXCGGDKCHC-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-[3-(propan-2-yloxy)propyl]butanamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-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: 164265372
• PubChem CID: 16402790

CALCULATED PROPERTIES

• Acid pKa: 14.864854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.562322
• LogD (pH = 7.4): 2.562322
• Log P: 2.562322
• Molar Refractivity: 125.5536 cm^3
• Polarizability: 49.691296 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds