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

• ChemBase ID: 202892
• Molecular Formular: C26H28N4O5
• Molecular Mass: 476.52432
• Monoisotopic Mass: 476.20597002
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc(c(cc1)OC)OC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(CNC(=O)[C@@H](N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)C)ccc1OC
• InChI: InChI=1S/C26H28N4O5/c1-15(23(31)27-14-16-9-10-20(34-3)21(13-16)35-4)30-24(32)26(2)22-18(11-12-29(26)25(30)33)17-7-5-6-8-19(17)28-22/h5-10,13,15,28H,11-12,14H2,1-4H3,(H,27,31)/t15-,26-/m0/s1
• InChIKey: DLLZYSNYQLEBDM-HAWMADMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258802
• PubChem CID: 16400419

CALCULATED PROPERTIES

• Acid pKa: 14.662429
• 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: 50.741817 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