tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate

C41H49FN10O5S — CID 154939351

IUPACtert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate
SMILES[H]/N=C(\CCC#C)CCC(=O)NCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C41H49FN10O5S/c1-8-9-11-27(43)14-16-33(53)45-23-26-13-15-31-29(22-26)49-32(52(31)39(55)57-41(5,6)7)17-20-51(38(54)56-40(2,3)4)21-18-34-50-35-36(47-25-48-37(35)58-34)46-24-30-28(42)12-10-19-44-30/h1,10,12-13,15,19,22,25,43H,9,11,14,16-18,20-21,23-24H2,2-7H3,(H,45,53)(H,46,47,48)/b43-27+
InChIKeyCKUNIBYECRDRHS-MUTCNYEQSA-N
MW812.97 g/mol
LogP7.22
Rot. Bonds16

About tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate

tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate (PubChem CID 154939351) has the molecular formula C41H49FN10O5S and a molecular weight of 812.97 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate
PubChem CID154939351
Molecular FormulaC41H49FN10O5S
Molecular Weight812.97 g/mol
Exact Mass812.36
IUPAC Nametert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate
SMILES[H]/N=C(\CCC#C)CCC(=O)NCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C41H49FN10O5S/c1-8-9-11-27(43)14-16-33(53)45-23-26-13-15-31-29(22-26)49-32(52(31)39(55)57-41(5,6)7)17-20-51(38(54)56-40(2,3)4)21-18-34-50-35-36(47-25-48-37(35)58-34)46-24-30-28(42)12-10-19-44-30/h1,10,12-13,15,19,22,25,43H,9,11,14,16-18,20-21,23-24H2,2-7H3,(H,45,53)(H,46,47,48)/b43-27+
InChIKeyCKUNIBYECRDRHS-MUTCNYEQSA-N
XLogP7.22
TPSA190.20 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.97
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate (CID 154939351) is tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate is [H]/N=C(\CCC#C)CCC(=O)NCc1ccc2c(c1)nc(CCN(CCc1nc3c(NCc4ncccc4F)ncnc3s1)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate?
The InChIKey is CKUNIBYECRDRHS-MUTCNYEQSA-N. The full InChI is InChI=1S/C41H49FN10O5S/c1-8-9-11-27(43)14-16-33(53)45-23-26-13-15-31-29(22-26)49-32(52(31)39(55)57-41(5,6)7)17-20-51(38(54)56-40(2,3)4)21-18-34-50-35-36(47-25-48-37(35)58-34)46-24-30-28(42)12-10-19-44-30/h1,10,12-13,15,19,22,25,43H,9,11,14,16-18,20-21,23-24H2,2-7H3,(H,45,53)(H,46,47,48)/b43-27+.
What are the key properties of tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate?
tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate has a molecular weight of 812.97 g/mol, XLogP of 7.22, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-5-[(4-iminooct-7-ynoylamino)methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 154939351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).