tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

C58H66F6N8O8S2 — CID 163481316

About tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (PubChem CID 163481316) has the molecular formula C58H66F6N8O8S2 and a molecular weight of 1181.34 g/mol. Its IUPAC name is tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
• PubChem CID: 163481316
• Molecular Formula: C58H66F6N8O8S2
• Molecular Weight: 1181.34 g/mol
• Exact Mass: 1180.43
• IUPAC Name: tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
• SMILES: C=CCCSc1nc(-c2nnc([C@@](CCC=C)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C.Cc1cc(NC(=O)OC(C)(C)C)c2nc1SCCC=CCC[C@](OCc1ccccc1)(C(F)(F)F)c1nnc-2o1
• InChI: InChI=1S/C30H35F3N4O4S.C28H31F3N4O4S/c1-7-9-16-29(30(31,32)33,39-19-21-14-12-11-13-15-21)26-37-36-24(40-26)23-22(34-27(38)41-28(4,5)6)18-20(3)25(35-23)42-17-10-8-2;1-18-16-20(32-25(36)39-26(2,3)4)21-22-34-35-24(38-22)27(28(29,30)31,37-17-19-12-8-7-9-13-19)14-10-5-6-11-15-40-23(18)33-21/h7-8,11-15,18H,1-2,9-10,16-17,19H2,3-6H3,(H,34,38);5-9,12-13,16H,10-11,14-15,17H2,1-4H3,(H,32,36)/t29-;27-/m11/s1
• InChIKey: CETVRFLLIXDYRN-YEBNKFCJSA-N
• XLogP: 15.99
• TPSA: 198.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.34
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The IUPAC name of tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (CID 163481316) is tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.

What is the SMILES notation for tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The canonical SMILES for tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is C=CCCSc1nc(-c2nnc([C@@](CCC=C)(OCc3ccccc3)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C.Cc1cc(NC(=O)OC(C)(C)C)c2nc1SCCC=CCC[C@](OCc1ccccc1)(C(F)(F)F)c1nnc-2o1.

What is the InChIKey of tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

The InChIKey is CETVRFLLIXDYRN-YEBNKFCJSA-N. The full InChI is InChI=1S/C30H35F3N4O4S.C28H31F3N4O4S/c1-7-9-16-29(30(31,32)33,39-19-21-14-12-11-13-15-21)26-37-36-24(40-26)23-22(34-27(38)41-28(4,5)6)18-20(3)25(35-23)42-17-10-8-2;1-18-16-20(32-25(36)39-26(2,3)4)21-22-34-35-24(38-22)27(28(29,30)31,37-17-19-12-8-7-9-13-19)14-10-5-6-11-15-40-23(18)33-21/h7-8,11-15,18H,1-2,9-10,16-17,19H2,3-6H3,(H,34,38);5-9,12-13,16H,10-11,14-15,17H2,1-4H3,(H,32,36)/t29-;27-/m11/s1.

What are the key properties of tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?

tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate has a molecular weight of 1181.34 g/mol, XLogP of 15.99, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is sourced from PubChem (CID 163481316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).