(2S)-2-[(2S)-12-methoxy-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]propanamide

• ChemBase ID: 204520
• Molecular Formular: C24H32N4O5
• Molecular Mass: 456.53468
• Monoisotopic Mass: 456.23727014
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOC(C)C)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCCCOC(C)C)C
• InChI: InChI=1S/C24H32N4O5/c1-14(2)33-12-6-10-25-21(29)15(3)28-22(30)24(4)20-17(9-11-27(24)23(28)31)18-13-16(32-5)7-8-19(18)26-20/h7-8,13-15,26H,6,9-12H2,1-5H3,(H,25,29)/t15-,24-/m0/s1
• InChIKey: OXSDTGQUYNWJJA-OWJWWREXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-12-methoxy-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]propanamide
• IUPAC Traditional name: (2S)-N-(3-isopropoxypropyl)-2-[(2S)-12-methoxy-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: 164260430
• PubChem CID: 16401154

CALCULATED PROPERTIES

• Acid pKa: 15.011809
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5171555
• LogD (pH = 7.4): 1.5171555
• Log P: 1.5171555
• Molar Refractivity: 123.0212 cm^3
• Polarizability: 48.540257 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds