(2S)-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]-N-pentylpropanamide

• ChemBase ID: 204019
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCCC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C23H30N4O4/c1-5-6-7-11-24-20(28)14(2)27-21(29)23(3)19-16(10-12-26(23)22(27)30)17-13-15(31-4)8-9-18(17)25-19/h8-9,13-14,25H,5-7,10-12H2,1-4H3,(H,24,28)/t14-,23-/m0/s1
• InChIKey: XDSRDKQMPDPDID-PSLXWICFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259929
• PubChem CID: 7091640

CALCULATED PROPERTIES

• Acid pKa: 15.0336895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.499256
• LogD (pH = 7.4): 2.499256
• Log P: 2.499256
• Molar Refractivity: 116.4195 cm^3
• Polarizability: 45.99496 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds