tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C39H47F4N5O8S — CID 177243312

About tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 177243312) has the molecular formula C39H47F4N5O8S and a molecular weight of 821.89 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 177243312
• Molecular Formula: C39H47F4N5O8S
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.31
• IUPAC Name: tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: C[C@@H](Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C(C)(C)C)no6)(CC4)CC5)cc32)cc1)C(F)(F)F
• InChI: InChI=1S/C39H47F4N5O8S/c1-22(39(41,42)43)54-24-10-8-23(9-11-24)20-48-28-18-25(26(40)19-29(28)57(52,53)21-27(31(48)50)44-34(51)55-36(5,6)7)30(49)46-38-15-12-37(13-16-38,14-17-38)33-45-32(47-56-33)35(2,3)4/h8-11,18-19,22,27H,12-17,20-21H2,1-7H3,(H,44,51)(H,46,49)/t22-,27+,37?,38?/m1/s1
• InChIKey: ITXXKGPWGSNPPR-PJFVIPTASA-N
• XLogP: 6.82
• TPSA: 170.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 177243312) is tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is C[C@@H](Oc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c3cc(F)c(C(=O)NC45CCC(c6nc(C(C)(C)C)no6)(CC4)CC5)cc32)cc1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is ITXXKGPWGSNPPR-PJFVIPTASA-N. The full InChI is InChI=1S/C39H47F4N5O8S/c1-22(39(41,42)43)54-24-10-8-23(9-11-24)20-48-28-18-25(26(40)19-29(28)57(52,53)21-27(31(48)50)44-34(51)55-36(5,6)7)30(49)46-38-15-12-37(13-16-38,14-17-38)33-45-32(47-56-33)35(2,3)4/h8-11,18-19,22,27H,12-17,20-21H2,1-7H3,(H,44,51)(H,46,49)/t22-,27+,37?,38?/m1/s1.

What are the key properties of tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 821.89 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]carbamoyl]-8-fluoro-1,1,4-trioxo-5-[[4-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 177243312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).