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

C26H28Cl2F3N3O6S — CID 134609149

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

tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609149) has the molecular formula C26H28Cl2F3N3O6S and a molecular weight of 638.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)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)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609149
• Molecular Formula: C26H28Cl2F3N3O6S
• Molecular Weight: 638.49 g/mol
• Exact Mass: 637.10
• IUPAC Name: tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(Cl)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C26H28Cl2F3N3O6S/c1-25(2,3)40-24(37)33-19-14-41(38,39)21-12-18(28)17(22(35)32-10-4-9-26(29,30)31)11-20(21)34(23(19)36)13-15-5-7-16(27)8-6-15/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,32,35)(H,33,37)/t19-/m0/s1
• InChIKey: ILJJZXAZUHLVMK-IBGZPJMESA-N
• XLogP: 5.28
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-8-chloro-5-[(4-chlorophenyl)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)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609149) is tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)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)-8-chloro-5-[(4-chlorophenyl)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)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(Cl)c(C(=O)NCCCC(F)(F)F)cc2N(Cc2ccc(Cl)cc2)C1=O.

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

The InChIKey is ILJJZXAZUHLVMK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28Cl2F3N3O6S/c1-25(2,3)40-24(37)33-19-14-41(38,39)21-12-18(28)17(22(35)32-10-4-9-26(29,30)31)11-20(21)34(23(19)36)13-15-5-7-16(27)8-6-15/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,32,35)(H,33,37)/t19-/m0/s1.

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

tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 638.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-chloro-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).