tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C30H28F4N2O8S — CID 147993800

About tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 147993800) has the molecular formula C30H28F4N2O8S and a molecular weight of 652.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• PubChem CID: 147993800
• Molecular Formula: C30H28F4N2O8S
• Molecular Weight: 652.62 g/mol
• Exact Mass: 652.15
• IUPAC Name: tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)COc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O
• InChI: InChI=1S/C30H28F4N2O8S/c1-29(2,3)44-28(39)35-23-17-45(40,41)26-14-22(31)21(25(37)16-42-19-7-5-4-6-8-19)13-24(26)36(27(23)38)15-18-9-11-20(12-10-18)43-30(32,33)34/h4-14,23H,15-17H2,1-3H3,(H,35,39)/t23-/m0/s1
• InChIKey: IVPIDANVFWISHD-QHCPKHFHSA-N
• XLogP: 5.20
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.62
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 147993800) is tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)COc3ccccc3)cc2N(Cc2ccc(OC(F)(F)F)cc2)C1=O.

What is the InChIKey of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

The InChIKey is IVPIDANVFWISHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28F4N2O8S/c1-29(2,3)44-28(39)35-23-17-45(40,41)26-14-22(31)21(25(37)16-42-19-7-5-4-6-8-19)13-24(26)36(27(23)38)15-18-9-11-20(12-10-18)43-30(32,33)34/h4-14,23H,15-17H2,1-3H3,(H,35,39)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?

tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 652.62 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-8-fluoro-1,1,4-trioxo-7-(2-phenoxyacetyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 147993800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).