tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate

C33H51F2N7O5S — CID 163278887

IUPACtert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate
SMILESCCN([C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@H](CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c(C)cn1)S(=O)C(C)(C)C
InChIInChI=1S/C33H51F2N7O5S/c1-11-42(48(44)32(7,8)9)23(3)26-17-25(22(2)18-36-26)27-19-41-28(37-21-38-41)29(40-27)46-16-12-15-45-20-24(13-14-33(10,34)35)39-30(43)47-31(4,5)6/h17-19,21,23-24H,11-16,20H2,1-10H3,(H,39,43)/t23-,24+,48?/m1/s1
InChIKeyUOFZZWALBVKOEN-BASKDVLXSA-N
MW695.88 g/mol
LogP6.45
Rot. Bonds16

About tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate (PubChem CID 163278887) has the molecular formula C33H51F2N7O5S and a molecular weight of 695.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate
PubChem CID163278887
Molecular FormulaC33H51F2N7O5S
Molecular Weight695.88 g/mol
Exact Mass695.36
IUPAC Nametert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate
SMILESCCN([C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@H](CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c(C)cn1)S(=O)C(C)(C)C
InChIInChI=1S/C33H51F2N7O5S/c1-11-42(48(44)32(7,8)9)23(3)26-17-25(22(2)18-36-26)27-19-41-28(37-21-38-41)29(40-27)46-16-12-15-45-20-24(13-14-33(10,34)35)39-30(43)47-31(4,5)6/h17-19,21,23-24H,11-16,20H2,1-10H3,(H,39,43)/t23-,24+,48?/m1/s1
InChIKeyUOFZZWALBVKOEN-BASKDVLXSA-N
XLogP6.45
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.88
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate (CID 163278887) is tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate is CCN([C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@H](CCC(C)(F)F)NC(=O)OC(C)(C)C)n2)c(C)cn1)S(=O)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate?
The InChIKey is UOFZZWALBVKOEN-BASKDVLXSA-N. The full InChI is InChI=1S/C33H51F2N7O5S/c1-11-42(48(44)32(7,8)9)23(3)26-17-25(22(2)18-36-26)27-19-41-28(37-21-38-41)29(40-27)46-16-12-15-45-20-24(13-14-33(10,34)35)39-30(43)47-31(4,5)6/h17-19,21,23-24H,11-16,20H2,1-10H3,(H,39,43)/t23-,24+,48?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate has a molecular weight of 695.88 g/mol, XLogP of 6.45, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[[6-[2-[(1R)-1-[tert-butylsulfinyl(ethyl)amino]ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-yl]carbamate is sourced from PubChem (CID 163278887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).