(2S)-N-[2-(cyclohex-1-en-1-yl)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: 203643
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC1=CCCCC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCCC1=CCCCC1
• InChI: InChI=1S/C25H30N4O3/c1-16(22(30)26-14-12-17-8-4-3-5-9-17)29-23(31)25(2)21-19(13-15-28(25)24(29)32)18-10-6-7-11-20(18)27-21/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3,(H,26,30)/t16-,25-/m0/s1
• InChIKey: IOOXBFGGMOBHSU-LMKMVOKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(cyclohex-1-en-1-yl)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-(cyclohex-1-en-1-yl)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: 164259553
• PubChem CID: 16400843

CALCULATED PROPERTIES

• Acid pKa: 14.868363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9637783
• LogD (pH = 7.4): 2.9637783
• Log P: 2.9637783
• Molar Refractivity: 122.7547 cm^3
• Polarizability: 48.026257 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds