2,5-dioxopyrrolidin-1-yl (2S)-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]butanoate

• ChemBase ID: 208327
• Molecular Formular: C23H24N4O6
• Molecular Mass: 452.45986
• Monoisotopic Mass: 452.16958451
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C1CCC(=O)N1OC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C23H24N4O6/c1-12(2)18(20(30)33-27-16(28)8-9-17(27)29)26-21(31)23(3)19-14(10-11-25(23)22(26)32)13-6-4-5-7-15(13)24-19/h4-7,12,18,24H,8-11H2,1-3H3/t18-,23-/m0/s1
• InChIKey: BSYRUSLWCAEARV-MBSDFSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-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]butanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-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]butanoate

Database IDs

• PubChem SID: 164264237
• PubChem CID: 16402195

CALCULATED PROPERTIES

• Acid pKa: 15.003413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7288067
• LogD (pH = 7.4): 1.7288067
• Log P: 1.7288067
• Molar Refractivity: 114.3122 cm^3
• Polarizability: 45.494427 Å^3
• Polar Surface Area: 120.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds