2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid

C31H33N3O7S — CID 22398106

IUPAC2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)C(CC1COC(C2CCCN2C(=O)Cc2ccc(COc3ccccc3)cc2)=N1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33N3O7S/c35-29(18-22-13-15-23(16-14-22)20-40-25-8-3-1-4-9-25)34-17-7-12-28(34)30-32-24(21-41-30)19-27(31(36)37)33-42(38,39)26-10-5-2-6-11-26/h1-6,8-11,13-16,24,27-28,33H,7,12,17-21H2,(H,36,37)
InChIKeyIFMWCUWZZJGEOV-UHFFFAOYSA-N
MW591.69 g/mol
LogP3.42
Rot. Bonds12

About 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid

2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid (PubChem CID 22398106) has the molecular formula C31H33N3O7S and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
PubChem CID22398106
Molecular FormulaC31H33N3O7S
Molecular Weight591.69 g/mol
Exact Mass591.20
IUPAC Name2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)C(CC1COC(C2CCCN2C(=O)Cc2ccc(COc3ccccc3)cc2)=N1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33N3O7S/c35-29(18-22-13-15-23(16-14-22)20-40-25-8-3-1-4-9-25)34-17-7-12-28(34)30-32-24(21-41-30)19-27(31(36)37)33-42(38,39)26-10-5-2-6-11-26/h1-6,8-11,13-16,24,27-28,33H,7,12,17-21H2,(H,36,37)
InChIKeyIFMWCUWZZJGEOV-UHFFFAOYSA-N
XLogP3.42
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.69
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid (CID 22398106) is 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid is O=C(O)C(CC1COC(C2CCCN2C(=O)Cc2ccc(COc3ccccc3)cc2)=N1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
The InChIKey is IFMWCUWZZJGEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O7S/c35-29(18-22-13-15-23(16-14-22)20-40-25-8-3-1-4-9-25)34-17-7-12-28(34)30-32-24(21-41-30)19-27(31(36)37)33-42(38,39)26-10-5-2-6-11-26/h1-6,8-11,13-16,24,27-28,33H,7,12,17-21H2,(H,36,37).
What are the key properties of 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid?
2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 591.69 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[2-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-4,5-dihydro-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 22398106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).