tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate

C41H48FN11O5S — CID 146662437

IUPACtert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate
SMILESC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C41H48FN11O5S/c1-8-9-17-41(50-51-41)18-14-32(54)44-23-26-12-13-30-28(22-26)48-31(53(30)38(56)58-40(5,6)7)15-20-52(37(55)57-39(2,3)4)21-16-33-49-34-35(46-25-47-36(34)59-33)45-24-29-27(42)11-10-19-43-29/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47)
InChIKeyFJGPEJRIXMWRMQ-UHFFFAOYSA-N
MW825.97 g/mol
LogP7.36
Rot. Bonds16

About tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate

tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate (PubChem CID 146662437) has the molecular formula C41H48FN11O5S and a molecular weight of 825.97 g/mol. Its IUPAC name is tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate
PubChem CID146662437
Molecular FormulaC41H48FN11O5S
Molecular Weight825.97 g/mol
Exact Mass825.35
IUPAC Nametert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate
SMILESC#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1
InChIInChI=1S/C41H48FN11O5S/c1-8-9-17-41(50-51-41)18-14-32(54)44-23-26-12-13-30-28(22-26)48-31(53(30)38(56)58-40(5,6)7)15-20-52(37(55)57-39(2,3)4)21-16-33-49-34-35(46-25-47-36(34)59-33)45-24-29-27(42)11-10-19-43-29/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47)
InChIKeyFJGPEJRIXMWRMQ-UHFFFAOYSA-N
XLogP7.36
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.97
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate (CID 146662437) is tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate is C#CCCC1(CCC(=O)NCc2ccc3c(c2)nc(CCN(CCc2nc4c(NCc5ncccc5F)ncnc4s2)C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N=N1.
What is the InChIKey of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate?
The InChIKey is FJGPEJRIXMWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN11O5S/c1-8-9-17-41(50-51-41)18-14-32(54)44-23-26-12-13-30-28(22-26)48-31(53(30)38(56)58-40(5,6)7)15-20-52(37(55)57-39(2,3)4)21-16-33-49-34-35(46-25-47-36(34)59-33)45-24-29-27(42)11-10-19-43-29/h1,10-13,19,22,25H,9,14-18,20-21,23-24H2,2-7H3,(H,44,54)(H,45,46,47).
What are the key properties of tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate?
tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate has a molecular weight of 825.97 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-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]benzimidazole-1-carboxylate is sourced from PubChem (CID 146662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).