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

C30H31N5O6S — CID 22398063

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

2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 22398063) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid
• PubChem CID: 22398063
• Molecular Formula: C30H31N5O6S
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.20
• IUPAC Name: 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid
• SMILES: O=C(O)C(Cn1cnc(C2CCCN2C(=O)Cc2ccc(COc3ccccc3)cc2)n1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H31N5O6S/c36-28(18-22-13-15-23(16-14-22)20-41-24-8-3-1-4-9-24)35-17-7-12-27(35)29-31-21-34(32-29)19-26(30(37)38)33-42(39,40)25-10-5-2-6-11-25/h1-6,8-11,13-16,21,26-27,33H,7,12,17-20H2,(H,37,38)
• InChIKey: WDPCBLJMNGIEQU-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid (CID 22398063) is 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid is O=C(O)C(Cn1cnc(C2CCCN2C(=O)Cc2ccc(COc3ccccc3)cc2)n1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

The InChIKey is WDPCBLJMNGIEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c36-28(18-22-13-15-23(16-14-22)20-41-24-8-3-1-4-9-24)35-17-7-12-27(35)29-31-21-34(32-29)19-26(30(37)38)33-42(39,40)25-10-5-2-6-11-25/h1-6,8-11,13-16,21,26-27,33H,7,12,17-20H2,(H,37,38).

What are the key properties of 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 589.67 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[3-[1-[2-[4-(phenoxymethyl)phenyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 22398063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).