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

C26H32ClN3O5S — CID 134609320

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134609320) has the molecular formula C26H32ClN3O5S and a molecular weight of 534.08 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134609320
• Molecular Formula: C26H32ClN3O5S
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.18
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)ONC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C26H32ClN3O5S/c1-25(2,3)34-24(33)28-19-15-36-21-12-9-17(22(31)29-35-26(4,5)6)13-20(21)30(23(19)32)14-16-7-10-18(27)11-8-16/h7-13,19H,14-15H2,1-6H3,(H,28,33)(H,29,31)/t19-/m0/s1
• InChIKey: UAROIXGVZKKBNU-IBGZPJMESA-N
• XLogP: 5.33
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134609320) is tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)ONC(=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]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The InChIKey is UAROIXGVZKKBNU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32ClN3O5S/c1-25(2,3)34-24(33)28-19-15-36-21-12-9-17(22(31)29-35-26(4,5)6)13-20(21)30(23(19)32)14-16-7-10-18(27)11-8-16/h7-13,19H,14-15H2,1-6H3,(H,28,33)(H,29,31)/t19-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 534.08 g/mol, XLogP of 5.33, 5 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]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134609320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).