(2S)-N-cyclopentyl-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: 203745
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NC1CCCC1)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)NC1CCCC1
• InChI: InChI=1S/C22H26N4O3/c1-13(19(27)23-14-7-3-4-8-14)26-20(28)22(2)18-16(11-12-25(22)21(26)29)15-9-5-6-10-17(15)24-18/h5-6,9-10,13-14,24H,3-4,7-8,11-12H2,1-2H3,(H,23,27)/t13-,22-/m0/s1
• InChIKey: SZASNXNYCSQCOM-XMHCIUCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopentyl-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-cyclopentyl-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: 164259655
• PubChem CID: 7091570

CALCULATED PROPERTIES

• Acid pKa: 14.808072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2431614
• LogD (pH = 7.4): 2.2431614
• Log P: 2.2431614
• Molar Refractivity: 107.8949 cm^3
• Polarizability: 42.74498 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds