(2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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]propanamide

• ChemBase ID: 203911
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc3c(OCO3)cc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O5/c1-14(22(30)26-12-15-7-8-19-20(11-15)34-13-33-19)29-23(31)25(2)21-17(9-10-28(25)24(29)32)16-5-3-4-6-18(16)27-21/h3-8,11,14,27H,9-10,12-13H2,1-2H3,(H,26,30)/t14-,25-/m0/s1
• InChIKey: GZOFLJCYNZZJLV-SXBQZSJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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]propanamide
• IUPAC Traditional name: (2S)-N-(2H-1,3-benzodioxol-5-ylmethyl)-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]propanamide

Database IDs

• PubChem SID: 164259821
• PubChem CID: 16401001

CALCULATED PROPERTIES

• Acid pKa: 14.590254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2361662
• LogD (pH = 7.4): 2.2361662
• Log P: 2.2361662
• Molar Refractivity: 121.8612 cm^3
• Polarizability: 48.176785 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds