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

C22H30N2O4 — CID 58533401

IUPACN-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C22H30N2O4/c1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19/h7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26)/t16-,20-/m0/s1
InChIKeyLYGXYQYJBBJXIU-JXFKEZNVSA-N
MW386.49 g/mol
LogP3.47
Rot. Bonds6

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

N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 58533401) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[(5-hydroxy-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-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID58533401
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC NameN-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C
InChIInChI=1S/C22H30N2O4/c1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19/h7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26)/t16-,20-/m0/s1
InChIKeyLYGXYQYJBBJXIU-JXFKEZNVSA-N
XLogP3.47
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[(5-hydroxy-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-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (CID 58533401) is N-[(2S)-1-[(2S)-2-[(5-hydroxy-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-hydroxy-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-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(O)cc12)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is LYGXYQYJBBJXIU-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13(2)20(23-21(26)14(3)4)22(27)24-9-5-6-16(24)10-15-12-28-19-8-7-17(25)11-18(15)19/h7-8,11-14,16,20,25H,5-6,9-10H2,1-4H3,(H,23,26)/t16-,20-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 386.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[(5-hydroxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58533401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).