6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid

C35H66N2O5 — CID 168892136

IUPAC6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)O)C(=O)CCN1CCCC1
InChIInChI=1S/C35H66N2O5/c1-3-5-7-11-20-32(21-12-8-6-4-2)22-19-31-42-35(41)24-14-10-16-29-37(28-15-9-13-23-34(39)40)33(38)25-30-36-26-17-18-27-36/h32H,3-31H2,1-2H3,(H,39,40)
InChIKeyRWGAVJYTOQMTHS-UHFFFAOYSA-N
MW594.92 g/mol
LogP8.39
Rot. Bonds29

About 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid

6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid (PubChem CID 168892136) has the molecular formula C35H66N2O5 and a molecular weight of 594.92 g/mol. Its IUPAC name is 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
PubChem CID168892136
Molecular FormulaC35H66N2O5
Molecular Weight594.92 g/mol
Exact Mass594.50
IUPAC Name6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
SMILESCCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)O)C(=O)CCN1CCCC1
InChIInChI=1S/C35H66N2O5/c1-3-5-7-11-20-32(21-12-8-6-4-2)22-19-31-42-35(41)24-14-10-16-29-37(28-15-9-13-23-34(39)40)33(38)25-30-36-26-17-18-27-36/h32H,3-31H2,1-2H3,(H,39,40)
InChIKeyRWGAVJYTOQMTHS-UHFFFAOYSA-N
XLogP8.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.92
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
CID 176630173
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
4-[(8-heptadecan-9-yloxy-8-oxooctyl)-(6-oxo-6-undecoxyhexyl)amino]-4-oxobutanoic acid
CID 176786145
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
6-(2-methoxyethyl)undecane;3-pentyloctyl 17-oxo-9-(2-piperidin-1-ylethyl)heptadecanoate
CID 144641419

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid?
The IUPAC name of 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid (CID 168892136) is 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid?
The canonical SMILES for 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid is CCCCCCC(CCCCCC)CCCOC(=O)CCCCCN(CCCCCC(=O)O)C(=O)CCN1CCCC1.
What is the InChIKey of 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid?
The InChIKey is RWGAVJYTOQMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O5/c1-3-5-7-11-20-32(21-12-8-6-4-2)22-19-31-42-35(41)24-14-10-16-29-37(28-15-9-13-23-34(39)40)33(38)25-30-36-26-17-18-27-36/h32H,3-31H2,1-2H3,(H,39,40).
What are the key properties of 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid?
6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid has a molecular weight of 594.92 g/mol, XLogP of 8.39, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 168892136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).