tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H41F6N5O6 — CID 163376973

IUPACtert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1(C)CC/C=C\C[C@@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1
InChIInChI=1S/C35H41F6N5O6/c1-30(2,3)51-28(47)46(29(48)52-31(4,5)6)23-19-22(34(36,37)38)25-42-24(23)26-44-45-27(50-26)33(35(39,40)41,49-20-21-15-11-9-12-16-21)18-14-10-13-17-32(7,8)43-25/h9-12,14-16,19H,13,17-18,20H2,1-8H3,(H,42,43)/b14-10-/t33-/m0/s1
InChIKeyCMVCXNKECQJZLA-IKCZPBJWSA-N
MW741.73 g/mol
LogP9.73
Rot. Bonds4

About tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 163376973) has the molecular formula C35H41F6N5O6 and a molecular weight of 741.73 g/mol. Its IUPAC name is tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID163376973
Molecular FormulaC35H41F6N5O6
Molecular Weight741.73 g/mol
Exact Mass741.30
IUPAC Nametert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC1(C)CC/C=C\C[C@@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1
InChIInChI=1S/C35H41F6N5O6/c1-30(2,3)51-28(47)46(29(48)52-31(4,5)6)23-19-22(34(36,37)38)25-42-24(23)26-44-45-27(50-26)33(35(39,40)41,49-20-21-15-11-9-12-16-21)18-14-10-13-17-32(7,8)43-25/h9-12,14-16,19H,13,17-18,20H2,1-8H3,(H,42,43)/b14-10-/t33-/m0/s1
InChIKeyCMVCXNKECQJZLA-IKCZPBJWSA-N
XLogP9.73
TPSA128.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.73
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 163376973) is tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC1(C)CC/C=C\C[C@@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CMVCXNKECQJZLA-IKCZPBJWSA-N. The full InChI is InChI=1S/C35H41F6N5O6/c1-30(2,3)51-28(47)46(29(48)52-31(4,5)6)23-19-22(34(36,37)38)25-42-24(23)26-44-45-27(50-26)33(35(39,40)41,49-20-21-15-11-9-12-16-21)18-14-10-13-17-32(7,8)43-25/h9-12,14-16,19H,13,17-18,20H2,1-8H3,(H,42,43)/b14-10-/t33-/m0/s1.
What are the key properties of tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 741.73 g/mol, XLogP of 9.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6S,8Z)-12,12-dimethyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-17-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 163376973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).