(2S)-N-(furan-2-ylmethyl)-4-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]pentanamide

• ChemBase ID: 209452
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)NCc1occc1)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C25H28N4O4/c1-15(2)13-20(22(30)26-14-16-7-6-12-33-16)29-23(31)25(3)21-18(10-11-28(25)24(29)32)17-8-4-5-9-19(17)27-21/h4-9,12,15,20,27H,10-11,13-14H2,1-3H3,(H,26,30)/t20-,25-/m0/s1
• InChIKey: BTAGMGMDLICHIS-CPJSRVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-4-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]pentanamide
• IUPAC Traditional name: (2S)-N-(furan-2-ylmethyl)-4-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]pentanamide

Database IDs

• PubChem SID: 164265362
• PubChem CID: 16402785

CALCULATED PROPERTIES

• Acid pKa: 13.185092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9272895
• LogD (pH = 7.4): 2.9272888
• Log P: 2.9272895
• Molar Refractivity: 122.1588 cm^3
• Polarizability: 48.091824 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds