2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide

C20H37N3O3 — CID 164708886

IUPAC2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide
SMILESCCC(C)C(=O)NCNC(=O)C(CC)C(C)(C)CC(C)N1CCCC1=O
InChIInChI=1S/C20H37N3O3/c1-7-14(3)18(25)21-13-22-19(26)16(8-2)20(5,6)12-15(4)23-11-9-10-17(23)24/h14-16H,7-13H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyDSPTVQVUZHQASB-UHFFFAOYSA-N
MW367.53 g/mol
LogP2.68
Rot. Bonds10

About 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide

2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide (PubChem CID 164708886) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound Name2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide
PubChem CID164708886
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide
SMILESCCC(C)C(=O)NCNC(=O)C(CC)C(C)(C)CC(C)N1CCCC1=O
InChIInChI=1S/C20H37N3O3/c1-7-14(3)18(25)21-13-22-19(26)16(8-2)20(5,6)12-15(4)23-11-9-10-17(23)24/h14-16H,7-13H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyDSPTVQVUZHQASB-UHFFFAOYSA-N
XLogP2.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide?
The IUPAC name of 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide (CID 164708886) is 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide.
What is the SMILES notation for 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide?
The canonical SMILES for 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide is CCC(C)C(=O)NCNC(=O)C(CC)C(C)(C)CC(C)N1CCCC1=O.
What is the InChIKey of 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide?
The InChIKey is DSPTVQVUZHQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-7-14(3)18(25)21-13-22-19(26)16(8-2)20(5,6)12-15(4)23-11-9-10-17(23)24/h14-16H,7-13H2,1-6H3,(H,21,25)(H,22,26).
What are the key properties of 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide?
2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide has a molecular weight of 367.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3-dimethyl-N-[(2-methylbutanoylamino)methyl]-5-(2-oxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 164708886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).