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

C40H48FN11O4S — CID 154929693

IUPACtert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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
SMILESC#CCCC1(CCCNc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1
InChIInChI=1S/C40H48FN11O4S/c1-8-9-17-40(49-50-40)18-11-20-42-26-13-14-28-29(23-26)47-31(46-28)15-21-51(36(53)55-38(2,3)4)22-16-32-48-33-34(44-25-45-35(33)57-32)52(37(54)56-39(5,6)7)24-30-27(41)12-10-19-43-30/h1,10,12-14,19,23,25,42H,9,11,15-18,20-22,24H2,2-7H3,(H,46,47)
InChIKeyBUDUXWTUYBLHJX-UHFFFAOYSA-N
MW797.96 g/mol
LogP8.23
Rot. Bonds16

About tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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)propylamino]-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 154929693) has the molecular formula C40H48FN11O4S and a molecular weight of 797.96 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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 Nametert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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 CID154929693
Molecular FormulaC40H48FN11O4S
Molecular Weight797.96 g/mol
Exact Mass797.36
IUPAC Nametert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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
SMILESC#CCCC1(CCCNc2ccc3nc(CCN(CCc4nc5c(N(Cc6ncccc6F)C(=O)OC(C)(C)C)ncnc5s4)C(=O)OC(C)(C)C)[nH]c3c2)N=N1
InChIInChI=1S/C40H48FN11O4S/c1-8-9-17-40(49-50-40)18-11-20-42-26-13-14-28-29(23-26)47-31(46-28)15-21-51(36(53)55-38(2,3)4)22-16-32-48-33-34(44-25-45-35(33)57-32)52(37(54)56-39(5,6)7)24-30-27(41)12-10-19-43-30/h1,10,12-14,19,23,25,42H,9,11,15-18,20-22,24H2,2-7H3,(H,46,47)
InChIKeyBUDUXWTUYBLHJX-UHFFFAOYSA-N
XLogP8.23
TPSA176.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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)propylamino]-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 154929693) is tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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)propylamino]-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)propylamino]-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(CCCNc2ccc3nc(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)propylamino]-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 BUDUXWTUYBLHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48FN11O4S/c1-8-9-17-40(49-50-40)18-11-20-42-26-13-14-28-29(23-26)47-31(46-28)15-21-51(36(53)55-38(2,3)4)22-16-32-48-33-34(44-25-45-35(33)57-32)52(37(54)56-39(5,6)7)24-30-27(41)12-10-19-43-30/h1,10,12-14,19,23,25,42H,9,11,15-18,20-22,24H2,2-7H3,(H,46,47).
What are the key properties of tert-butyl N-[2-[6-[3-(3-but-3-ynyldiazirin-3-yl)propylamino]-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)propylamino]-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 797.96 g/mol, XLogP of 8.23, 16 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)propylamino]-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 154929693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).