tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

C41H47FN10O5S — CID 158184156

About tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 158184156) has the molecular formula C41H47FN10O5S and a molecular weight of 810.96 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• PubChem CID: 158184156
• Molecular Formula: C41H47FN10O5S
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.34
• IUPAC Name: tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate
• SMILES: C#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1
• InChI: InChI=1S/C41H47FN10O5S/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47)
• InChIKey: GESFSKWRMXXIQA-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 181.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate (CID 158184156) is tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is C#CCCC1(CCC(=O)Cc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1.

What is the InChIKey of tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?

The InChIKey is GESFSKWRMXXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47FN10O5S/c1-8-9-17-41(49-50-41)18-14-27(53)22-26-12-13-29-30(23-26)47-32(46-29)15-20-51(37(54)56-39(2,3)4)21-16-33-48-34-35(44-25-45-36(34)58-33)52(38(55)57-40(5,6)7)24-31-28(42)11-10-19-43-31/h1,10-13,19,23,25H,9,14-18,20-22,24H2,2-7H3,(H,46,47).

What are the key properties of tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate?

tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 810.96 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[4-(3-but-3-ynyldiazirin-3-yl)-2-oxobutyl]-1H-benzimidazol-2-yl]ethyl]-N-[2-[7-[(3-fluoro-2-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 158184156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).