5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide

C61H101N6O12PS — CID 170012831

IUPAC5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCC(CCCCCC)C(=O)NCC(C)(C)COC(C)(C)CNC(=O)c1cc(OCCCC(=O)NCC(C)(C)COCC(C)(C)COc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc(C(=O)NCC(C)(C)COP)c1
InChIInChI=1S/C61H101N6O12PS/c1-14-16-18-20-21-23-26-45(25-22-19-17-15-2)52(69)63-37-58(5,6)43-77-61(11,12)39-65-54(71)48-33-47(53(70)64-38-59(7,8)44-78-80)34-50(35-48)75-32-24-27-51(68)62-36-57(3,4)40-74-41-60(9,10)42-76-49-30-28-46(29-31-49)55-66-67-56(79-55)81(13,72)73/h28-31,33-35,45H,14-27,32,36-44,80H2,1-13H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)
InChIKeyLQHYSTUWFMGABV-UHFFFAOYSA-N
MW1173.55 g/mol
LogP11.13
Rot. Bonds42

About 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide

5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide (PubChem CID 170012831) has the molecular formula C61H101N6O12PS and a molecular weight of 1173.55 g/mol. Its IUPAC name is 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide
PubChem CID170012831
Molecular FormulaC61H101N6O12PS
Molecular Weight1173.55 g/mol
Exact Mass1172.69
IUPAC Name5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide
SMILESCCCCCCCCC(CCCCCC)C(=O)NCC(C)(C)COC(C)(C)CNC(=O)c1cc(OCCCC(=O)NCC(C)(C)COCC(C)(C)COc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc(C(=O)NCC(C)(C)COP)c1
InChIInChI=1S/C61H101N6O12PS/c1-14-16-18-20-21-23-26-45(25-22-19-17-15-2)52(69)63-37-58(5,6)43-77-61(11,12)39-65-54(71)48-33-47(53(70)64-38-59(7,8)44-78-80)34-50(35-48)75-32-24-27-51(68)62-36-57(3,4)40-74-41-60(9,10)42-76-49-30-28-46(29-31-49)55-66-67-56(79-55)81(13,72)73/h28-31,33-35,45H,14-27,32,36-44,80H2,1-13H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71)
InChIKeyLQHYSTUWFMGABV-UHFFFAOYSA-N
XLogP11.13
TPSA235.61 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds42
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.55
LogP ≤ 511.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N-[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]-4-(hexadecanoylamino)bicyclo[2.2.2]octane-1-carboxamide
CID 178135421
1-N,3-N-bis[2-[2-(2-hexyldecanoylamino)ethoxy]ethyl]-5-[4-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]benzene-1,3-dicarboxamide
CID 170010375
N-[2-methyl-2-[2-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]propyl]hexadecanamide
CID 178135494
N-[3-[4-[[3-[4-[2-[3-[2-[[3-[3-[[4-[2,2-dimethyl-3-(2,2,5,5-tetramethylhexanoylamino)propoxy]-3,3-dimethylbutanoyl]amino]-2,2-dimethylpropoxy]-3-methylbutanoyl]amino]ethoxy]-5-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-2,2,5,5-tetramethylhexanamide
CID 170012862
4-methyl-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
CID 170019136
4-(2-methylpropanoyl)-N-[2-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]ethyl]benzamide
CID 170012437
N-[3-[4-[[3-[4-[[2-[[[4-[3-[[3-[2,2-dimethyl-3-(2-methylpropanoylamino)propoxy]-3-methylbutanoyl]amino]-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]methyl]-3-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]amino]-2-methyl-4-oxobutan-2-yl]oxy-2,2-dimethylpropyl]-2,2,4,4-tetramethylpentanamide
CID 170125100
tert-butyl N-[2-[3-[2-[2-(2-hexyldecanoylamino)ethoxy]ethylcarbamoyl]-5-[2-[3-(2-hexyldecanoylamino)propoxy]ethylcarbamoyl]phenoxy]ethyl]carbamate
CID 170018227
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide
CID 170012805

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide (CID 170012831) is 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide is CCCCCCCCC(CCCCCC)C(=O)NCC(C)(C)COC(C)(C)CNC(=O)c1cc(OCCCC(=O)NCC(C)(C)COCC(C)(C)COc2ccc(-c3nnc(S(C)(=O)=O)o3)cc2)cc(C(=O)NCC(C)(C)COP)c1.
What is the InChIKey of 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide?
The InChIKey is LQHYSTUWFMGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H101N6O12PS/c1-14-16-18-20-21-23-26-45(25-22-19-17-15-2)52(69)63-37-58(5,6)43-77-61(11,12)39-65-54(71)48-33-47(53(70)64-38-59(7,8)44-78-80)34-50(35-48)75-32-24-27-51(68)62-36-57(3,4)40-74-41-60(9,10)42-76-49-30-28-46(29-31-49)55-66-67-56(79-55)81(13,72)73/h28-31,33-35,45H,14-27,32,36-44,80H2,1-13H3,(H,62,68)(H,63,69)(H,64,70)(H,65,71).
What are the key properties of 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide?
5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide has a molecular weight of 1173.55 g/mol, XLogP of 11.13, 42 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[2,2-dimethyl-3-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenoxy]propoxy]-2,2-dimethylpropyl]amino]-4-oxobutoxy]-1-N-(2,2-dimethyl-3-phosphanyloxypropyl)-3-N-[2-[3-(2-hexyldecanoylamino)-2,2-dimethylpropoxy]-2-methylpropyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 170012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).