(2S)-3-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]-N-propylbutanamide

• ChemBase ID: 208574
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCC)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-5-11-23-19(27)17(13(2)3)26-20(28)22(4)18-15(10-12-25(22)21(26)29)14-8-6-7-9-16(14)24-18/h6-9,13,17,24H,5,10-12H2,1-4H3,(H,23,27)/t17-,22-/m0/s1
• InChIKey: IWUOAJHLBOUPKG-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-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]-N-propylbutanamide
• IUPAC Traditional name: (2S)-3-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]-N-propylbutanamide

Database IDs

• PubChem SID: 164264484
• PubChem CID: 7093264

CALCULATED PROPERTIES

• Acid pKa: 14.860853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6552851
• LogD (pH = 7.4): 2.6552851
• Log P: 2.6552851
• Molar Refractivity: 109.7499 cm^3
• Polarizability: 43.471794 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