tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H38F6N4O8 — CID 162726588

About tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162726588) has the molecular formula C33H38F6N4O8 and a molecular weight of 732.68 g/mol. Its IUPAC name is tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 162726588
• Molecular Formula: C33H38F6N4O8
• Molecular Weight: 732.68 g/mol
• Exact Mass: 732.26
• IUPAC Name: tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: C=C/C=C(\C=C)COC1(C(F)(F)F)CCC(=O)CCCOc2nc(c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2
• InChI: InChI=1S/C33H38F6N4O8/c1-9-12-19(10-2)18-48-31(33(37,38)39)15-14-20(44)13-11-16-47-24-21(32(34,35)36)17-22(23(40-24)25-41-42-26(31)49-25)43(27(45)50-29(3,4)5)28(46)51-30(6,7)8/h9-10,12,17H,1-2,11,13-16,18H2,3-8H3/b19-12+
• InChIKey: HXWVKMYJPDLITA-XDHOZWIPSA-N
• XLogP: 8.42
• TPSA: 143.18 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.68
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162726588) is tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C=C/C=C(\C=C)COC1(C(F)(F)F)CCC(=O)CCCOc2nc(c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.

What is the InChIKey of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HXWVKMYJPDLITA-XDHOZWIPSA-N. The full InChI is InChI=1S/C33H38F6N4O8/c1-9-12-19(10-2)18-48-31(33(37,38)39)15-14-20(44)13-11-16-47-24-21(32(34,35)36)17-22(23(40-24)25-41-42-26(31)49-25)43(27(45)50-29(3,4)5)28(46)51-30(6,7)8/h9-10,12,17H,1-2,11,13-16,18H2,3-8H3/b19-12+.

What are the key properties of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 732.68 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-oxo-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162726588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).