tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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

C40H46FN11O5S — CID 146662611

About tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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 146662611) has the molecular formula C40H46FN11O5S and a molecular weight of 811.95 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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: 146662611
• Molecular Formula: C40H46FN11O5S
• Molecular Weight: 811.95 g/mol
• Exact Mass: 811.34
• IUPAC Name: tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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)Nc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1
• InChI: InChI=1S/C40H46FN11O5S/c1-8-9-17-40(49-50-40)18-14-31(53)45-25-12-13-27-28(22-25)47-30(46-27)15-20-51(36(54)56-38(2,3)4)21-16-32-48-33-34(43-24-44-35(33)58-32)52(37(55)57-39(5,6)7)23-29-26(41)11-10-19-42-29/h1,10-13,19,22,24H,9,14-18,20-21,23H2,2-7H3,(H,45,53)(H,46,47)
• InChIKey: YNSRIOYRQLQKLY-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 193.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.95
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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 146662611) is tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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)Nc2ccc3nc(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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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 YNSRIOYRQLQKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FN11O5S/c1-8-9-17-40(49-50-40)18-14-31(53)45-25-12-13-27-28(22-25)47-30(46-27)15-20-51(36(54)56-38(2,3)4)21-16-32-48-33-34(43-24-44-35(33)58-32)52(37(55)57-39(5,6)7)23-29-26(41)11-10-19-42-29/h1,10-13,19,22,24H,9,14-18,20-21,23H2,2-7H3,(H,45,53)(H,46,47).

What are the key properties of tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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 811.95 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-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 146662611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).