(2S)-N-butyl-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]propanamide

• ChemBase ID: 208819
• Molecular Formular: C22H28N4O4
• Molecular Mass: 412.48212
• Monoisotopic Mass: 412.2110554
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCCC)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: CCCCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC)C
• InChI: InChI=1S/C22H28N4O4/c1-5-6-10-23-19(27)13(2)26-20(28)22(3)18-15(9-11-25(22)21(26)29)16-12-14(30-4)7-8-17(16)24-18/h7-8,12-13,24H,5-6,9-11H2,1-4H3,(H,23,27)/t13-,22-/m0/s1
• InChIKey: ZVSMLSYMZIIUBD-XMHCIUCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264729
• PubChem CID: 7093350

CALCULATED PROPERTIES

• Acid pKa: 15.012362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0546873
• LogD (pH = 7.4): 2.0546873
• Log P: 2.0546873
• Molar Refractivity: 111.8185 cm^3
• Polarizability: 44.156067 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds