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

C30H41N3O4S — CID 134608981

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134608981) has the molecular formula C30H41N3O4S and a molecular weight of 539.74 g/mol. Its IUPAC name is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134608981
• Molecular Formula: C30H41N3O4S
• Molecular Weight: 539.74 g/mol
• Exact Mass: 539.28
• IUPAC Name: tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@@H](NC(=O)OC(C)(C)C)CS2
• InChI: InChI=1S/C30H41N3O4S/c1-8-9-16-31-26(34)21-12-15-25-24(17-21)33(18-20-10-13-22(14-11-20)29(2,3)4)27(35)23(19-38-25)32-28(36)37-30(5,6)7/h10-15,17,23H,8-9,16,18-19H2,1-7H3,(H,31,34)(H,32,36)/t23-/m0/s1
• InChIKey: DYNMINVSUAIJPC-QHCPKHFHSA-N
• XLogP: 6.05
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.74
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134608981) is tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

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

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

The InChIKey is DYNMINVSUAIJPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H41N3O4S/c1-8-9-16-31-26(34)21-12-15-25-24(17-21)33(18-20-10-13-22(14-11-20)29(2,3)4)27(35)23(19-38-25)32-28(36)37-30(5,6)7/h10-15,17,23H,8-9,16,18-19H2,1-7H3,(H,31,34)(H,32,36)/t23-/m0/s1.

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

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 539.74 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134608981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).