[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate

C32H60N2O5 — CID 176630173

IUPAC[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(OC(=O)CCCCCCC)C(=O)CCN1CCCC1
InChIInChI=1S/C32H60N2O5/c1-3-5-7-9-10-11-12-14-21-29-38-31(36)22-17-15-18-27-34(30(35)24-28-33-25-19-20-26-33)39-32(37)23-16-13-8-6-4-2/h3-29H2,1-2H3
InChIKeyXTNBLAYTKFWJNH-UHFFFAOYSA-N
MW552.84 g/mol
LogP7.75
Rot. Bonds25

About [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate

[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate (PubChem CID 176630173) has the molecular formula C32H60N2O5 and a molecular weight of 552.84 g/mol. Its IUPAC name is [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate.

Molecular Properties

Compound Name[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
PubChem CID176630173
Molecular FormulaC32H60N2O5
Molecular Weight552.84 g/mol
Exact Mass552.45
IUPAC Name[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(OC(=O)CCCCCCC)C(=O)CCN1CCCC1
InChIInChI=1S/C32H60N2O5/c1-3-5-7-9-10-11-12-14-21-29-38-31(36)22-17-15-18-27-34(30(35)24-28-33-25-19-20-26-33)39-32(37)23-16-13-8-6-4-2/h3-29H2,1-2H3
InChIKeyXTNBLAYTKFWJNH-UHFFFAOYSA-N
XLogP7.75
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
4-hexyldecyl 8-[[8-(4-hexyldecoxy)-8-oxooctyl]-(3-pyrrolidin-1-ylpropanoyl)amino]octanoate
CID 168892020
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
6-[[6-(4-hexyldecoxy)-6-oxohexyl]-(3-pyrrolidin-1-ylpropanoyl)amino]hexanoic acid
CID 168892136
2-piperidin-1-ylethyl hexanoate
CID 59204070
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
1-hexyl-1-(3-piperidin-1-ylpropoxy)urea
CID 19598336
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
tetracosyl tetracontanoate
CID 168953173

Frequently Asked Questions

What is the IUPAC name of [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate?
The IUPAC name of [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate (CID 176630173) is [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate.
What is the SMILES notation for [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate?
The canonical SMILES for [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate is CCCCCCCCCCCOC(=O)CCCCCN(OC(=O)CCCCCCC)C(=O)CCN1CCCC1.
What is the InChIKey of [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate?
The InChIKey is XTNBLAYTKFWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O5/c1-3-5-7-9-10-11-12-14-21-29-38-31(36)22-17-15-18-27-34(30(35)24-28-33-25-19-20-26-33)39-32(37)23-16-13-8-6-4-2/h3-29H2,1-2H3.
What are the key properties of [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate?
[(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate has a molecular weight of 552.84 g/mol, XLogP of 7.75, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-oxo-6-undecoxyhexyl)-(3-pyrrolidin-1-ylpropanoyl)amino] octanoate is sourced from PubChem (CID 176630173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).