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

C29H32F3N5O7S — CID 134609197

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

tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609197) has the molecular formula C29H32F3N5O7S and a molecular weight of 651.66 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609197
• Molecular Formula: C29H32F3N5O7S
• Molecular Weight: 651.66 g/mol
• Exact Mass: 651.20
• IUPAC Name: tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: Cc1nc(-c2ccc(CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c4ccc(C(=O)NCCCC(F)(F)F)cc43)cc2)no1
• InChI: InChI=1S/C29H32F3N5O7S/c1-17-34-24(36-44-17)19-8-6-18(7-9-19)15-37-22-14-20(25(38)33-13-5-12-29(30,31)32)10-11-23(22)45(41,42)16-21(26(37)39)35-27(40)43-28(2,3)4/h6-11,14,21H,5,12-13,15-16H2,1-4H3,(H,33,38)(H,35,40)/t21-/m0/s1
• InChIKey: YVSJCCGNCCSAIR-NRFANRHFSA-N
• XLogP: 4.33
• TPSA: 160.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.66
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609197) is tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is Cc1nc(-c2ccc(CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CS(=O)(=O)c4ccc(C(=O)NCCCC(F)(F)F)cc43)cc2)no1.

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

The InChIKey is YVSJCCGNCCSAIR-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32F3N5O7S/c1-17-34-24(36-44-17)19-8-6-18(7-9-19)15-37-22-14-20(25(38)33-13-5-12-29(30,31)32)10-11-23(22)45(41,42)16-21(26(37)39)35-27(40)43-28(2,3)4/h6-11,14,21H,5,12-13,15-16H2,1-4H3,(H,33,38)(H,35,40)/t21-/m0/s1.

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

tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 651.66 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).