3-[(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-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase ID: 202840
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCCCOC(C)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC(OCCCNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C27H30N4O4/c1-17(2)35-15-7-13-28-24(32)18-8-6-9-19(16-18)31-25(33)27(3)23-21(12-14-30(27)26(31)34)20-10-4-5-11-22(20)29-23/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3,(H,28,32)/t27-/m0/s1
• InChIKey: NDCQYBTUSSDZLB-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(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-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)-3-[(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]benzamide

Database IDs

• PubChem SID: 164258750
• PubChem CID: 16400389

CALCULATED PROPERTIES

• Acid pKa: 14.394604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9436202
• LogD (pH = 7.4): 2.9436204
• Log P: 2.9436207
• Molar Refractivity: 133.0133 cm^3
• Polarizability: 51.678967 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds