(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

C21H28N2O4 — CID 7086581

IUPAC(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C21H28N2O4/c1-3-5-8-14(4-2)13-22-19(25)17-11-12-18(24)23(17)20-15-9-6-7-10-16(15)21(26)27-20/h6-7,9-10,14,17,20H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-,17+,20-/m1/s1
InChIKeyZQNAQSDKLNJZJE-CFLQYTFWSA-N
MW372.47 g/mol
LogP3.18
Rot. Bonds8

About (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (PubChem CID 7086581) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
PubChem CID7086581
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
SMILESCCCC[C@@H](CC)CNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21
InChIInChI=1S/C21H28N2O4/c1-3-5-8-14(4-2)13-22-19(25)17-11-12-18(24)23(17)20-15-9-6-7-10-16(15)21(26)27-20/h6-7,9-10,14,17,20H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-,17+,20-/m1/s1
InChIKeyZQNAQSDKLNJZJE-CFLQYTFWSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide (CID 7086581) is (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is CCCC[C@@H](CC)CNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21.
What is the InChIKey of (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZQNAQSDKLNJZJE-CFLQYTFWSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-3-5-8-14(4-2)13-22-19(25)17-11-12-18(24)23(17)20-15-9-6-7-10-16(15)21(26)27-20/h6-7,9-10,14,17,20H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-,17+,20-/m1/s1.
What are the key properties of (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-2-ethylhexyl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7086581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).