(2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 209901
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: C12(N(C(=O)N(C1=O)[C@@H](C(=O)NCc1cc(OC)ccc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)[C@H](N1C(=O)N2C(C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-6-5-7-17(12-16)34-3)30-24(32)26(2)22-19(10-11-29(26)25(30)33)20-13-18(35-4)8-9-21(20)28-22/h5-9,12-13,15,28H,10-11,14H2,1-4H3,(H,27,31)/t15-,26?/m1/s1
• InChIKey: HREOLPRMWYAWMI-GJNAARLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: (2R)-2-{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}-N-[(3-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164265811
• PubChem CID: 16403018

CALCULATED PROPERTIES

• Acid pKa: 14.790085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2975903
• LogD (pH = 7.4): 2.2975903
• Log P: 2.2975903
• Molar Refractivity: 129.0207 cm^3
• Polarizability: 50.739864 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds