(2S)-N-(1-benzylpiperidin-4-yl)-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: 208542
• Molecular Formular: C31H37N5O3
• Molecular Mass: 527.65718
• Monoisotopic Mass: 527.28964007
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCN(Cc3ccccc3)CC1)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C31H37N5O3/c1-20(2)26(28(37)32-22-13-16-34(17-14-22)19-21-9-5-4-6-10-21)36-29(38)31(3)27-24(15-18-35(31)30(36)39)23-11-7-8-12-25(23)33-27/h4-12,20,22,26,33H,13-19H2,1-3H3,(H,32,37)/t26-,31-/m0/s1
• InChIKey: MREAXUVKIBLUJE-HVNZXBJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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: 164264452
• PubChem CID: 16402308

CALCULATED PROPERTIES

• Acid pKa: 14.838522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5524504
• LogD (pH = 7.4): 2.276924
• Log P: 3.527234
• Molar Refractivity: 150.541 cm^3
• Polarizability: 59.39248 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds