2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid

C33H35N5O8S — CID 22397994

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

2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 22397994) has the molecular formula C33H35N5O8S and a molecular weight of 661.74 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• PubChem CID: 22397994
• Molecular Formula: C33H35N5O8S
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.22
• IUPAC Name: 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• SMILES: COc1cc(CC(=O)N2CCCC2c2cnc(CC(NS(=O)(=O)c3ccccc3)C(=O)O)o2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H35N5O8S/c1-21-9-6-7-12-24(21)35-33(42)36-25-15-14-22(17-28(25)45-2)18-31(39)38-16-8-13-27(38)29-20-34-30(46-29)19-26(32(40)41)37-47(43,44)23-10-4-3-5-11-23/h3-7,9-12,14-15,17,20,26-27,37H,8,13,16,18-19H2,1-2H3,(H,40,41)(H2,35,36,42)
• InChIKey: QWEGQBSKTHNJGW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 180.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (CID 22397994) is 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is COc1cc(CC(=O)N2CCCC2c2cnc(CC(NS(=O)(=O)c3ccccc3)C(=O)O)o2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The InChIKey is QWEGQBSKTHNJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O8S/c1-21-9-6-7-12-24(21)35-33(42)36-25-15-14-22(17-28(25)45-2)18-31(39)38-16-8-13-27(38)29-20-34-30(46-29)19-26(32(40)41)37-47(43,44)23-10-4-3-5-11-23/h3-7,9-12,14-15,17,20,26-27,37H,8,13,16,18-19H2,1-2H3,(H,40,41)(H2,35,36,42).

What are the key properties of 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 661.74 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[5-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 22397994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).