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

C27H32F3N3O5S — CID 134608940

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

tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 134608940) has the molecular formula C27H32F3N3O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 134608940
• Molecular Formula: C27H32F3N3O5S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.20
• IUPAC Name: tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
• SMILES: COc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3ccc(C(=O)NCCCC(F)(F)F)cc32)cc1
• InChI: InChI=1S/C27H32F3N3O5S/c1-26(2,3)38-25(36)32-20-16-39-22-11-8-18(23(34)31-13-5-12-27(28,29)30)14-21(22)33(24(20)35)15-17-6-9-19(37-4)10-7-17/h6-11,14,20H,5,12-13,15-16H2,1-4H3,(H,31,34)(H,32,36)/t20-/m0/s1
• InChIKey: ORQVUGDUTSVQMM-FQEVSTJZSA-N
• XLogP: 5.30
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	5.30
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)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate (CID 134608940) is tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is COc1ccc(CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)CSc3ccc(C(=O)NCCCC(F)(F)F)cc32)cc1.

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

The InChIKey is ORQVUGDUTSVQMM-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32F3N3O5S/c1-26(2,3)38-25(36)32-20-16-39-22-11-8-18(23(34)31-13-5-12-27(28,29)30)14-21(22)33(24(20)35)15-17-6-9-19(37-4)10-7-17/h6-11,14,20H,5,12-13,15-16H2,1-4H3,(H,31,34)(H,32,36)/t20-/m0/s1.

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

tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 567.63 g/mol, XLogP of 5.30, 8 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-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 134608940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).