tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C31H30F4N6O9S — CID 176890828

About tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 176890828) has the molecular formula C31H30F4N6O9S and a molecular weight of 738.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 176890828
• Molecular Formula: C31H30F4N6O9S
• Molecular Weight: 738.67 g/mol
• Exact Mass: 738.17
• IUPAC Name: tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-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(C4(CO)CCCO4)n3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O
• InChI: InChI=1S/C31H30F4N6O9S/c1-29(2,3)48-28(44)36-20-14-51(45,46)22-12-19(32)18(24-38-26(49-40-24)30(15-42)9-4-10-47-30)11-21(22)41(25(20)43)13-16-5-7-17(8-6-16)23-37-27(50-39-23)31(33,34)35/h5-8,11-12,20,42H,4,9-10,13-15H2,1-3H3,(H,36,44)/t20-,30?/m0/s1
• InChIKey: DHUVBVHOLZJROQ-JGZNSJETSA-N
• XLogP: 4.16
• TPSA: 200.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 176890828) is tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-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(C4(CO)CCCO4)n3)cc2N(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1=O.

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

The InChIKey is DHUVBVHOLZJROQ-JGZNSJETSA-N. The full InChI is InChI=1S/C31H30F4N6O9S/c1-29(2,3)48-28(44)36-20-14-51(45,46)22-12-19(32)18(24-38-26(49-40-24)30(15-42)9-4-10-47-30)11-21(22)41(25(20)43)13-16-5-7-17(8-6-16)23-37-27(50-39-23)31(33,34)35/h5-8,11-12,20,42H,4,9-10,13-15H2,1-3H3,(H,36,44)/t20-,30?/m0/s1.

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

tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 738.67 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-fluoro-7-[5-[2-(hydroxymethyl)oxolan-2-yl]-1,2,4-oxadiazol-3-yl]-1,1,4-trioxo-5-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 176890828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).