2,5-dioxopyrrolidin-1-yl 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

• ChemBase ID: 209556
• Molecular Formular: C33H28N4O6
• Molecular Mass: 576.59862
• Monoisotopic Mass: 576.20088464
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)c1c(C(=O)ON2C(=O)CCC2=O)cccc1
• Canonical SMILES: CC(c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)ON1C(=O)CCC1=O)C
• InChI: InChI=1S/C33H28N4O6/c1-18(2)19-11-13-20(14-12-19)30-29-23(21-7-3-5-9-24(21)34-29)17-26-31(40)36(33(42)35(26)30)25-10-6-4-8-22(25)32(41)43-37-27(38)15-16-28(37)39/h3-14,18,26,30,34H,15-17H2,1-2H3/t26-,30?/m0/s1
• InChIKey: ADMSUVKKKCTMIY-PKMDPOOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2-[(15S)-12,14-dioxo-10-[4-(propan-2-yl)phenyl]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2-[(15S)-10-(4-isopropylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

Database IDs

• PubChem SID: 164265466
• PubChem CID: 16402839

CALCULATED PROPERTIES

• Acid pKa: 12.918939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9065886
• LogD (pH = 7.4): 4.9065876
• Log P: 4.9065886
• Molar Refractivity: 155.5322 cm^3
• Polarizability: 60.80946 Å^3
• Polar Surface Area: 120.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds