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

C26H31ClFN3O6S — CID 134608798

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134608798) has the molecular formula C26H31ClFN3O6S and a molecular weight of 568.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134608798
• Molecular Formula: C26H31ClFN3O6S
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.16
• IUPAC Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CCCCNC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H31ClFN3O6S/c1-5-6-11-29-23(32)18-12-21-22(13-19(18)28)38(35,36)15-20(30-25(34)37-26(2,3)4)24(33)31(21)14-16-7-9-17(27)10-8-16/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3,(H,29,32)(H,30,34)/t20-/m0/s1
• InChIKey: ZZVIFRTUGCGFKT-FQEVSTJZSA-N
• XLogP: 4.22
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	4.22
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)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134608798) is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CCCCNC(=O)c1cc2c(cc1F)S(=O)(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N2Cc1ccc(Cl)cc1.

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

The InChIKey is ZZVIFRTUGCGFKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31ClFN3O6S/c1-5-6-11-29-23(32)18-12-21-22(13-19(18)28)38(35,36)15-20(30-25(34)37-26(2,3)4)24(33)31(21)14-16-7-9-17(27)10-8-16/h7-10,12-13,20H,5-6,11,14-15H2,1-4H3,(H,29,32)(H,30,34)/t20-/m0/s1.

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 568.07 g/mol, XLogP of 4.22, 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)-7-(butylcarbamoyl)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134608798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).