N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide

C32H61N3O3 — CID 22084500

IUPACN-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
SMILESCC(CCCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)C)N1CCCC1=O
InChIInChI=1S/C32H61N3O3/c1-27(35-26-20-22-28(35)36)21-19-23-32(5,6)30(38)34-25-18-16-14-12-10-8-7-9-11-13-15-17-24-33-29(37)31(2,3)4/h27H,7-26H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyHTXAHNGCPACVQU-UHFFFAOYSA-N
MW535.86 g/mol
LogP7.15
Rot. Bonds21

About N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide

N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide (PubChem CID 22084500) has the molecular formula C32H61N3O3 and a molecular weight of 535.86 g/mol. Its IUPAC name is N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide.

Molecular Properties

Compound NameN-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
PubChem CID22084500
Molecular FormulaC32H61N3O3
Molecular Weight535.86 g/mol
Exact Mass535.47
IUPAC NameN-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
SMILESCC(CCCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)C)N1CCCC1=O
InChIInChI=1S/C32H61N3O3/c1-27(35-26-20-22-28(35)36)21-19-23-32(5,6)30(38)34-25-18-16-14-12-10-8-7-9-11-13-15-17-24-33-29(37)31(2,3)4/h27H,7-26H2,1-6H3,(H,33,37)(H,34,38)
InChIKeyHTXAHNGCPACVQU-UHFFFAOYSA-N
XLogP7.15
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The IUPAC name of N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide (CID 22084500) is N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide.
What is the SMILES notation for N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The canonical SMILES for N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide is CC(CCCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)C)N1CCCC1=O.
What is the InChIKey of N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The InChIKey is HTXAHNGCPACVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O3/c1-27(35-26-20-22-28(35)36)21-19-23-32(5,6)30(38)34-25-18-16-14-12-10-8-7-9-11-13-15-17-24-33-29(37)31(2,3)4/h27H,7-26H2,1-6H3,(H,33,37)(H,34,38).
What are the key properties of N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide has a molecular weight of 535.86 g/mol, XLogP of 7.15, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-(2,2-dimethylpropanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide is sourced from PubChem (CID 22084500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).