(2S)-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]-N-(pyridin-4-ylmethyl)propanamide

• ChemBase ID: 203290
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1ccncc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1ccncc1
• InChI: InChI=1S/C23H23N5O3/c1-14(20(29)25-13-15-7-10-24-11-8-15)28-21(30)23(2)19-17(9-12-27(23)22(28)31)16-5-3-4-6-18(16)26-19/h3-8,10-11,14,26H,9,12-13H2,1-2H3,(H,25,29)/t14-,23-/m0/s1
• InChIKey: FZRPTKLSIOUICD-PSLXWICFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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]-N-(pyridin-4-ylmethyl)propanamide
• IUPAC Traditional name: (2S)-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]-N-(pyridin-4-ylmethyl)propanamide

Database IDs

• PubChem SID: 164259200
• PubChem CID: 7069741

CALCULATED PROPERTIES

• Acid pKa: 14.657249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2855734
• LogD (pH = 7.4): 1.3936392
• Log P: 1.3952602
• Molar Refractivity: 113.9374 cm^3
• Polarizability: 44.799717 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds