N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide

C23H32N2O4 — CID 58533395

IUPACN-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCOc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)C(C)C)C(C)C)c2c1
InChIInChI=1S/C23H32N2O4/c1-14(2)21(24-22(26)15(3)4)23(27)25-10-6-7-17(25)11-16-13-29-20-9-8-18(28-5)12-19(16)20/h8-9,12-15,17,21H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyXDSONWVWCLKBLO-UWJYYQICSA-N
MW400.52 g/mol
LogP3.77
Rot. Bonds7

About N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide

N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 58533395) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID58533395
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC NameN-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCOc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)C(C)C)C(C)C)c2c1
InChIInChI=1S/C23H32N2O4/c1-14(2)21(24-22(26)15(3)4)23(27)25-10-6-7-17(25)11-16-13-29-20-9-8-18(28-5)12-19(16)20/h8-9,12-15,17,21H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,21-/m0/s1
InChIKeyXDSONWVWCLKBLO-UWJYYQICSA-N
XLogP3.77
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (CID 58533395) is N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is COc1ccc2occ(C[C@@H]3CCCN3C(=O)[C@@H](NC(=O)C(C)C)C(C)C)c2c1.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is XDSONWVWCLKBLO-UWJYYQICSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-14(2)21(24-22(26)15(3)4)23(27)25-10-6-7-17(25)11-16-13-29-20-9-8-18(28-5)12-19(16)20/h8-9,12-15,17,21H,6-7,10-11H2,1-5H3,(H,24,26)/t17-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 400.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[(5-methoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58533395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).