(2S)-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-pentylpropanamide

• ChemBase ID: 203890
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C22H28N4O3/c1-4-5-8-12-23-19(27)14(2)26-20(28)22(3)18-16(11-13-25(22)21(26)29)15-9-6-7-10-17(15)24-18/h6-7,9-10,14,24H,4-5,8,11-13H2,1-3H3,(H,23,27)/t14-,22-/m0/s1
• InChIKey: YSDIGHFZKNHZIK-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-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-pentylpropanamide
• IUPAC Traditional name: (2S)-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-pentylpropanamide

Database IDs

• PubChem SID: 164259800
• PubChem CID: 7091610

CALCULATED PROPERTIES

• Acid pKa: 14.870458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6569273
• LogD (pH = 7.4): 2.6569273
• Log P: 2.6569273
• Molar Refractivity: 109.9563 cm^3
• Polarizability: 43.471794 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds