(2S)-N-(furan-2-ylmethyl)-2-[(2S)-12-methoxy-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: 206364
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1occc1)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)NCc1ccco1)C
• InChI: InChI=1S/C23H24N4O5/c1-13(20(28)24-12-15-5-4-10-32-15)27-21(29)23(2)19-16(8-9-26(23)22(27)30)17-11-14(31-3)6-7-18(17)25-19/h4-7,10-11,13,25H,8-9,12H2,1-3H3,(H,24,28)/t13-,23-/m0/s1
• InChIKey: LXKCZOWRFHAYSS-NPMABZOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-2-[(2S)-12-methoxy-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-(furan-2-ylmethyl)-2-[(2S)-12-methoxy-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: 164262274
• PubChem CID: 16401592

CALCULATED PROPERTIES

• Acid pKa: 12.952886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.515508
• LogD (pH = 7.4): 1.515507
• Log P: 1.515508
• Molar Refractivity: 114.9484 cm^3
• Polarizability: 45.109383 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds