2,5-dioxopyrrolidin-1-yl (2S)-2-[(2S)-12-methoxy-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]propanoate

• ChemBase ID: 209608
• Molecular Formular: C22H22N4O7
• Molecular Mass: 454.43268
• Monoisotopic Mass: 454.14884906
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)ON1C(=O)CCC1=O)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)ON1C(=O)CCC1=O)C
• InChI: InChI=1S/C22H22N4O7/c1-11(19(29)33-26-16(27)6-7-17(26)28)25-20(30)22(2)18-13(8-9-24(22)21(25)31)14-10-12(32-3)4-5-15(14)23-18/h4-5,10-11,23H,6-9H2,1-3H3/t11-,22-/m0/s1
• InChIKey: XELCOOXBCDQXNG-SAHAZLINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl (2S)-2-[(2S)-12-methoxy-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]propanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl (2S)-2-[(2S)-12-methoxy-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]propanoate

Database IDs

• PubChem SID: 164265518
• PubChem CID: 16402864

CALCULATED PROPERTIES

• Acid pKa: 15.331247
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68364024
• LogD (pH = 7.4): 0.68364024
• Log P: 0.68364024
• Molar Refractivity: 111.7798 cm^3
• Polarizability: 44.37965 Å^3
• Polar Surface Area: 129.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds