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

C26H30ClN3O6S — CID 134609324

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

tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609324) has the molecular formula C26H30ClN3O6S and a molecular weight of 548.06 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609324
• Molecular Formula: C26H30ClN3O6S
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.15
• IUPAC Name: tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: C=CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2(=O)=O
• InChI: InChI=1S/C26H30ClN3O6S/c1-5-6-13-28-23(31)18-9-12-22-21(14-18)30(15-17-7-10-19(27)11-8-17)24(32)20(16-37(22,34)35)29-25(33)36-26(2,3)4/h5,7-12,14,20H,1,6,13,15-16H2,2-4H3,(H,28,31)(H,29,33)/t20-/m0/s1
• InChIKey: IVOVBYILSPXVTE-FQEVSTJZSA-N
• XLogP: 3.86
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 134609324) is tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is C=CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2(=O)=O.

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

The InChIKey is IVOVBYILSPXVTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30ClN3O6S/c1-5-6-13-28-23(31)18-9-12-22-21(14-18)30(15-17-7-10-19(27)11-8-17)24(32)20(16-37(22,34)35)29-25(33)36-26(2,3)4/h5,7-12,14,20H,1,6,13,15-16H2,2-4H3,(H,28,31)(H,29,33)/t20-/m0/s1.

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

tert-butyl N-[(3R)-7-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 548.06 g/mol, XLogP of 3.86, 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-(but-3-enylcarbamoyl)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).