tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate

C35H45FN8O5S2 — CID 154931973

IUPACtert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate
SMILESC/N=C/N/C(=N\Cc1ncccc1F)c1csc(CCN(CCc2nc3cc(COSC)ccc3n2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C35H45FN8O5S2/c1-34(2,3)48-32(45)43(17-14-30-42-27(21-51-30)31(40-22-37-7)39-19-26-24(36)10-9-15-38-26)16-13-29-41-25-18-23(20-47-50-8)11-12-28(25)44(29)33(46)49-35(4,5)6/h9-12,15,18,21-22H,13-14,16-17,19-20H2,1-8H3,(H,37,39,40)
InChIKeyWPFOOFMHACIQNS-UHFFFAOYSA-N
MW740.93 g/mol
LogP6.82
Rot. Bonds13

About tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate

tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate (PubChem CID 154931973) has the molecular formula C35H45FN8O5S2 and a molecular weight of 740.93 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate
PubChem CID154931973
Molecular FormulaC35H45FN8O5S2
Molecular Weight740.93 g/mol
Exact Mass740.29
IUPAC Nametert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate
SMILESC/N=C/N/C(=N\Cc1ncccc1F)c1csc(CCN(CCc2nc3cc(COSC)ccc3n2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C35H45FN8O5S2/c1-34(2,3)48-32(45)43(17-14-30-42-27(21-51-30)31(40-22-37-7)39-19-26-24(36)10-9-15-38-26)16-13-29-41-25-18-23(20-47-50-8)11-12-28(25)44(29)33(46)49-35(4,5)6/h9-12,15,18,21-22H,13-14,16-17,19-20H2,1-8H3,(H,37,39,40)
InChIKeyWPFOOFMHACIQNS-UHFFFAOYSA-N
XLogP6.82
TPSA145.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.93
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate (CID 154931973) is tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate is C/N=C/N/C(=N\Cc1ncccc1F)c1csc(CCN(CCc2nc3cc(COSC)ccc3n2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate?
The InChIKey is WPFOOFMHACIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN8O5S2/c1-34(2,3)48-32(45)43(17-14-30-42-27(21-51-30)31(40-22-37-7)39-19-26-24(36)10-9-15-38-26)16-13-29-41-25-18-23(20-47-50-8)11-12-28(25)44(29)33(46)49-35(4,5)6/h9-12,15,18,21-22H,13-14,16-17,19-20H2,1-8H3,(H,37,39,40).
What are the key properties of tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate?
tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate has a molecular weight of 740.93 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[4-[N'-[(3-fluoro-2-pyridinyl)methyl]-N-(methyliminomethyl)carbamimidoyl]-1,3-thiazol-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-(methylsulfanyloxymethyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 154931973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).