tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C25H26ClF4N3O6S — CID 134609127

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609127) has the molecular formula C25H26ClF4N3O6S and a molecular weight of 608.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609127
• Molecular Formula: C25H26ClF4N3O6S
• Molecular Weight: 608.01 g/mol
• Exact Mass: 607.12
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C25H26ClF4N3O6S/c1-24(2,3)39-23(36)32-18-13-40(37,38)20-11-17(27)16(21(34)31-9-8-25(28,29)30)10-19(20)33(22(18)35)12-14-4-6-15(26)7-5-14/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,31,34)(H,32,36)/t18-/m0/s1
• InChIKey: DNHRVXSYZXZPMC-SFHVURJKSA-N
• XLogP: 4.38
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609127) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O.

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

The InChIKey is DNHRVXSYZXZPMC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClF4N3O6S/c1-24(2,3)39-23(36)32-18-13-40(37,38)20-11-17(27)16(21(34)31-9-8-25(28,29)30)10-19(20)33(22(18)35)12-14-4-6-15(26)7-5-14/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H,31,34)(H,32,36)/t18-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 608.01 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).