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

C33H63N3O3 — CID 22084499

IUPACN-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
SMILESCCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)CCCC(C)N1CCCC1=O
InChIInChI=1S/C33H63N3O3/c1-7-32(3,4)30(38)34-25-18-16-14-12-10-8-9-11-13-15-17-19-26-35-31(39)33(5,6)24-20-22-28(2)36-27-21-23-29(36)37/h28H,7-27H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyUBAMYBSELCYAEH-UHFFFAOYSA-N
MW549.89 g/mol
LogP7.54
Rot. Bonds23

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

N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide (PubChem CID 22084499) has the molecular formula C33H63N3O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide.

Molecular Properties

Compound NameN-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
PubChem CID22084499
Molecular FormulaC33H63N3O3
Molecular Weight549.89 g/mol
Exact Mass549.49
IUPAC NameN-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide
SMILESCCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)CCCC(C)N1CCCC1=O
InChIInChI=1S/C33H63N3O3/c1-7-32(3,4)30(38)34-25-18-16-14-12-10-8-9-11-13-15-17-19-26-35-31(39)33(5,6)24-20-22-28(2)36-27-21-23-29(36)37/h28H,7-27H2,1-6H3,(H,34,38)(H,35,39)
InChIKeyUBAMYBSELCYAEH-UHFFFAOYSA-N
XLogP7.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 57.54
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-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The IUPAC name of N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide (CID 22084499) is N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide.
What is the SMILES notation for N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The canonical SMILES for N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide is CCC(C)(C)C(=O)NCCCCCCCCCCCCCCNC(=O)C(C)(C)CCCC(C)N1CCCC1=O.
What is the InChIKey of N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
The InChIKey is UBAMYBSELCYAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O3/c1-7-32(3,4)30(38)34-25-18-16-14-12-10-8-9-11-13-15-17-19-26-35-31(39)33(5,6)24-20-22-28(2)36-27-21-23-29(36)37/h28H,7-27H2,1-6H3,(H,34,38)(H,35,39).
What are the key properties of N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide?
N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide has a molecular weight of 549.89 g/mol, XLogP of 7.54, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[14-(2,2-dimethylbutanoylamino)tetradecyl]-2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanamide is sourced from PubChem (CID 22084499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).