tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

C41H61N5O11S2 — CID 177370247

IUPACtert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCSc1ncc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)cc(-c3cnc(SC)nc3)c2)cn1
InChIInChI=1S/C41H61N5O11S2/c1-41(2,3)57-37(47)7-6-9-49-11-13-51-15-17-53-19-21-55-23-24-56-22-20-54-18-16-52-14-12-50-10-8-42-38(48)34-26-32(35-28-43-39(58-4)44-29-35)25-33(27-34)36-30-45-40(59-5)46-31-36/h25-31H,6-24H2,1-5H3,(H,42,48)
InChIKeyAXPZUVFTGLOIIT-UHFFFAOYSA-N
MW864.10 g/mol
LogP5.03
Rot. Bonds33

About tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (PubChem CID 177370247) has the molecular formula C41H61N5O11S2 and a molecular weight of 864.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
PubChem CID177370247
Molecular FormulaC41H61N5O11S2
Molecular Weight864.10 g/mol
Exact Mass863.38
IUPAC Nametert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
SMILESCSc1ncc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)cc(-c3cnc(SC)nc3)c2)cn1
InChIInChI=1S/C41H61N5O11S2/c1-41(2,3)57-37(47)7-6-9-49-11-13-51-15-17-53-19-21-55-23-24-56-22-20-54-18-16-52-14-12-50-10-8-42-38(48)34-26-32(35-28-43-39(58-4)44-29-35)25-33(27-34)36-30-45-40(59-5)46-31-36/h25-31H,6-24H2,1-5H3,(H,42,48)
InChIKeyAXPZUVFTGLOIIT-UHFFFAOYSA-N
XLogP5.03
TPSA180.80 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.10
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate with MolForge

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2,6-bis(2-methylsulfanylpyrimidin-5-yl)pyridine-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 171647553
tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 171647558
tert-butyl 3-[2-[2-[[3,5-bis[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]propanoate
CID 57103307
2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid
CID 170283260
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270
tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 174777840
3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157390794
tert-butyl N-[2-[2-[2-[2-[[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 178135860
2-[2-[5-[2-[2-[[2-[[2,5-dichloro-4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 159426129
2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 163461842
tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate
CID 177169749
tert-butyl 3-[2-[2-[(6R)-7-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-6-methyl-4,7-dioxoheptoxy]ethoxy]ethoxy]propanoate
CID 160515607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate (CID 177370247) is tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is CSc1ncc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)OC(C)(C)C)cc(-c3cnc(SC)nc3)c2)cn1.
What is the InChIKey of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
The InChIKey is AXPZUVFTGLOIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N5O11S2/c1-41(2,3)57-37(47)7-6-9-49-11-13-51-15-17-53-19-21-55-23-24-56-22-20-54-18-16-52-14-12-50-10-8-42-38(48)34-26-32(35-28-43-39(58-4)44-29-35)25-33(27-34)36-30-45-40(59-5)46-31-36/h25-31H,6-24H2,1-5H3,(H,42,48).
What are the key properties of tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate?
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate has a molecular weight of 864.10 g/mol, XLogP of 5.03, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[[3,5-bis(2-methylsulfanylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 177370247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).