(2S)-N-(furan-2-ylmethyl)-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: 202478
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1occc1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NCc1ccco1
• InChI: InChI=1S/C22H22N4O4/c1-13(19(27)23-12-14-6-5-11-30-14)26-20(28)22(2)18-16(9-10-25(22)21(26)29)15-7-3-4-8-17(15)24-18/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,23,27)/t13-,22-/m0/s1
• InChIKey: NSRWMVXYJNPXIM-XMHCIUCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164258388
• PubChem CID: 7091131

CALCULATED PROPERTIES

• Acid pKa: 13.052446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6731794
• LogD (pH = 7.4): 1.6731784
• Log P: 1.6731794
• Molar Refractivity: 108.4852 cm^3
• Polarizability: 42.57632 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds