tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C39H54F3N3O6SSi — CID 174155876

IUPACtert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C39H54F3N3O6SSi/c1-36(2,3)51-35(46)45-22-26(21-38(45,7)24-49-32-12-10-11-16-48-32)44-15-17-47-31-19-25(39(40,41)42)18-29(33(31)44)28-13-14-43-30-20-27(52-34(28)30)23-50-53(8,9)37(4,5)6/h13-14,18-20,26,32H,10-12,15-17,21-24H2,1-9H3/t26-,32-,38-/m0/s1
InChIKeyMDZGGQCTIDIRKZ-HKKFAOPWSA-N
MW778.02 g/mol
LogP10.01
Rot. Bonds8

About tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 174155876) has the molecular formula C39H54F3N3O6SSi and a molecular weight of 778.02 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID174155876
Molecular FormulaC39H54F3N3O6SSi
Molecular Weight778.02 g/mol
Exact Mass777.35
IUPAC Nametert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1
InChIInChI=1S/C39H54F3N3O6SSi/c1-36(2,3)51-35(46)45-22-26(21-38(45,7)24-49-32-12-10-11-16-48-32)44-15-17-47-31-19-25(39(40,41)42)18-29(33(31)44)28-13-14-43-30-20-27(52-34(28)30)23-50-53(8,9)37(4,5)6/h13-14,18-20,26,32H,10-12,15-17,21-24H2,1-9H3/t26-,32-,38-/m0/s1
InChIKeyMDZGGQCTIDIRKZ-HKKFAOPWSA-N
XLogP10.01
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.02
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 174155876) is tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C(F)(F)F)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C[C@@]1(C)CO[C@H]1CCCCO1.
What is the InChIKey of tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is MDZGGQCTIDIRKZ-HKKFAOPWSA-N. The full InChI is InChI=1S/C39H54F3N3O6SSi/c1-36(2,3)51-35(46)45-22-26(21-38(45,7)24-49-32-12-10-11-16-48-32)44-15-17-47-31-19-25(39(40,41)42)18-29(33(31)44)28-13-14-43-30-20-27(52-34(28)30)23-50-53(8,9)37(4,5)6/h13-14,18-20,26,32H,10-12,15-17,21-24H2,1-9H3/t26-,32-,38-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 778.02 g/mol, XLogP of 10.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174155876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).