(2S)-N-(3-ethoxypropyl)-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]butanamide

• ChemBase ID: 210891
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOCC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCOCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C24H32N4O4/c1-5-32-14-8-12-25-21(29)19(15(2)3)28-22(30)24(4)20-17(11-13-27(24)23(28)31)16-9-6-7-10-18(16)26-20/h6-7,9-10,15,19,26H,5,8,11-14H2,1-4H3,(H,25,29)/t19-,24-/m0/s1
• InChIKey: CDEQZKAYFLILLN-CYFREDJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-ethoxypropyl)-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
• IUPAC Traditional name: (2S)-N-(3-ethoxypropyl)-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: 164266801
• PubChem CID: 16403539

CALCULATED PROPERTIES

• Acid pKa: 14.856296
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.145747
• LogD (pH = 7.4): 2.145747
• Log P: 2.145747
• Molar Refractivity: 121.1348 cm^3
• Polarizability: 47.851315 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