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

• ChemBase ID: 210825
• Molecular Formular: C29H34N4O5
• Molecular Mass: 518.60406
• Monoisotopic Mass: 518.25292021
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1cc(c(cc1)OC)OC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(CCNC(=O)[C@@H](N2C(=O)N3[C@@](C2=O)(C)c2[nH]c4c(c2CC3)cccc4)C(C)C)ccc1OC
• InChI: InChI=1S/C29H34N4O5/c1-17(2)24(26(34)30-14-12-18-10-11-22(37-4)23(16-18)38-5)33-27(35)29(3)25-20(13-15-32(29)28(33)36)19-8-6-7-9-21(19)31-25/h6-11,16-17,24,31H,12-15H2,1-5H3,(H,30,34)/t24-,29-/m0/s1
• InChIKey: XTSSAQIDDTYLLN-OUTSHDOLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266735
• PubChem CID: 16403507

CALCULATED PROPERTIES

• Acid pKa: 14.78257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4737465
• LogD (pH = 7.4): 3.4737465
• Log P: 3.4737465
• Molar Refractivity: 142.7713 cm^3
• Polarizability: 56.26282 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds