(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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: 202420
• Molecular Formular: C27H30N4O5
• Molecular Mass: 490.5509
• Monoisotopic Mass: 490.22162008
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1cc(c(cc1)OC)OC)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)ccc1OC
• InChI: InChI=1S/C27H30N4O5/c1-16(24(32)28-13-11-17-9-10-21(35-3)22(15-17)36-4)31-25(33)27(2)23-19(12-14-30(27)26(31)34)18-7-5-6-8-20(18)29-23/h5-10,15-16,29H,11-14H2,1-4H3,(H,28,32)/t16-,27-/m0/s1
• InChIKey: NFYZPJOFBUPGEE-OQRWROFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164258330
• PubChem CID: 16400149

CALCULATED PROPERTIES

• Acid pKa: 14.763378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5862513
• LogD (pH = 7.4): 2.5862513
• Log P: 2.5862513
• Molar Refractivity: 133.7757 cm^3
• Polarizability: 52.583023 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds