tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

C26H31ClN2O5S — CID 162073750

About tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 162073750) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 162073750
• Molecular Formula: C26H31ClN2O5S
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.16
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CCCOCC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C26H31ClN2O5S/c1-5-12-33-15-22(30)18-8-11-23-21(13-18)29(14-17-6-9-19(27)10-7-17)24(31)20(16-35-23)28-25(32)34-26(2,3)4/h6-11,13,20H,5,12,14-16H2,1-4H3,(H,28,32)/t20-/m0/s1
• InChIKey: ZBKZNCPSJGXRBO-FQEVSTJZSA-N
• XLogP: 5.48
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 162073750) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

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

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

The InChIKey is ZBKZNCPSJGXRBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31ClN2O5S/c1-5-12-33-15-22(30)18-8-11-23-21(13-18)29(14-17-6-9-19(27)10-7-17)24(31)20(16-35-23)28-25(32)34-26(2,3)4/h6-11,13,20H,5,12,14-16H2,1-4H3,(H,28,32)/t20-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 519.06 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 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]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 162073750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).