(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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]propanamide

• ChemBase ID: 207760
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1cc(c(cc1)OC)OC)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)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C28H32N4O6/c1-16(25(33)29-12-10-17-6-9-22(37-4)23(14-17)38-5)32-26(34)28(2)24-19(11-13-31(28)27(32)35)20-15-18(36-3)7-8-21(20)30-24/h6-9,14-16,30H,10-13H2,1-5H3,(H,29,33)/t16-,28-/m0/s1
• InChIKey: AQALIPJQSSFUAL-OLRZCDJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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]propanamide
• IUPAC Traditional name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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]propanamide

Database IDs

• PubChem SID: 164263670
• PubChem CID: 16401920

CALCULATED PROPERTIES

• Acid pKa: 14.866404
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.42858
• LogD (pH = 7.4): 2.42858
• Log P: 2.42858
• Molar Refractivity: 140.2389 cm^3
• Polarizability: 55.110435 Å^3
• Polar Surface Area: 113.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds