(2S)-N-(3-methoxypropyl)-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: 208877
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCCCOC)CC(C)C
• Canonical SMILES: COCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC(C)C
• InChI: InChI=1S/C24H32N4O4/c1-15(2)14-19(21(29)25-11-7-13-32-4)28-22(30)24(3)20-17(10-12-27(24)23(28)31)16-8-5-6-9-18(16)26-20/h5-6,8-9,15,19,26H,7,10-14H2,1-4H3,(H,25,29)/t19-,24-/m0/s1
• InChIKey: YKWPKKFJCDNUIB-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164264787
• PubChem CID: 16402478

CALCULATED PROPERTIES

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.860751
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.155554
• LogD (pH = 7.4): 2.155554
• Log P: 2.155554
• Molar Refractivity: 121.0642 cm^3
• Polarizability: 47.851315 Å^3
• Polar Surface Area: 94.74 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds