tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C32H34F7N5O9S — CID 164873799

About tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 164873799) has the molecular formula C32H34F7N5O9S and a molecular weight of 797.70 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 164873799
• Molecular Formula: C32H34F7N5O9S
• Molecular Weight: 797.70 g/mol
• Exact Mass: 797.20
• IUPAC Name: tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C(C)(NC(=O)OC(C)(C)C)C(F)(F)F)n3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C32H34F7N5O9S/c1-28(2,3)51-26(46)40-20-15-54(48,49)22-13-19(33)18(12-21(22)44(24(20)45)14-16-8-10-17(11-9-16)50-32(37,38)39)23-41-25(53-43-23)30(7,31(34,35)36)42-27(47)52-29(4,5)6/h8-13,20H,14-15H2,1-7H3,(H,40,46)(H,42,47)/t20-,30?/m0/s1
• InChIKey: TUJABJMUCIKBLZ-JGZNSJETSA-N
• XLogP: 6.29
• TPSA: 179.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.70
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 164873799) is tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(-c3noc(C(C)(NC(=O)OC(C)(C)C)C(F)(F)F)n3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is TUJABJMUCIKBLZ-JGZNSJETSA-N. The full InChI is InChI=1S/C32H34F7N5O9S/c1-28(2,3)51-26(46)40-20-15-54(48,49)22-13-19(33)18(12-21(22)44(24(20)45)14-16-8-10-17(11-9-16)50-32(37,38)39)23-41-25(53-43-23)30(7,31(34,35)36)42-27(47)52-29(4,5)6/h8-13,20H,14-15H2,1-7H3,(H,40,46)(H,42,47)/t20-,30?/m0/s1.

What are the key properties of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 797.70 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-7-[5-[1,1,1-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164873799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).