(2S)-N-(3-butoxypropyl)-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: 209478
• Molecular Formular: C26H36N4O4
• Molecular Mass: 468.58844
• Monoisotopic Mass: 468.27365565
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCOCCCC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCOCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-5-6-15-34-16-9-13-27-23(31)21(17(2)3)30-24(32)26(4)22-19(12-14-29(26)25(30)33)18-10-7-8-11-20(18)28-22/h7-8,10-11,17,21,28H,5-6,9,12-16H2,1-4H3,(H,27,31)/t21-,26-/m0/s1
• InChIKey: DVCGIFMJIFRAQP-LVXARBLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-butoxypropyl)-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-butoxypropyl)-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: 164265388
• PubChem CID: 16402801

CALCULATED PROPERTIES

• Acid pKa: 14.872478
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.112838
• LogD (pH = 7.4): 3.112838
• Log P: 3.112838
• Molar Refractivity: 130.2598 cm^3
• Polarizability: 51.531723 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds