2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

C29H36N2O4 — CID 58533385

IUPAC2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C
InChIInChI=1S/C29H36N2O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32)/t23-,27-/m0/s1
InChIKeyZISKNYLFJKAERT-HOFKKMOUSA-N
MW476.62 g/mol
LogP5.34
Rot. Bonds9

About 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide

2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 58533385) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID58533385
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C
InChIInChI=1S/C29H36N2O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32)/t23-,27-/m0/s1
InChIKeyZISKNYLFJKAERT-HOFKKMOUSA-N
XLogP5.34
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide (CID 58533385) is 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1coc2ccc(OCc3ccccc3)cc12)C(C)C.
What is the InChIKey of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is ZISKNYLFJKAERT-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19(2)27(30-28(32)20(3)4)29(33)31-14-8-11-23(31)15-22-18-35-26-13-12-24(16-25(22)26)34-17-21-9-6-5-7-10-21/h5-7,9-10,12-13,16,18-20,23,27H,8,11,14-15,17H2,1-4H3,(H,30,32)/t23-,27-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide?
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 476.62 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5-phenylmethoxy-1-benzofuran-3-yl)methyl]pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 58533385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).