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

C34H37N5O7S — CID 22398114

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

2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid (PubChem CID 22398114) has the molecular formula C34H37N5O7S and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid
• PubChem CID: 22398114
• Molecular Formula: C34H37N5O7S
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.24
• IUPAC Name: 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid
• SMILES: COc1cc(CC(=O)N2CCCC2c2ccn(CC(NS(=O)(=O)c3ccccc3)C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C34H37N5O7S/c1-23-9-6-7-12-27(23)35-34(43)36-28-15-14-24(19-31(28)46-2)20-32(40)39-17-8-13-30(39)25-16-18-38(21-25)22-29(33(41)42)37-47(44,45)26-10-4-3-5-11-26/h3-7,9-12,14-16,18-19,21,29-30,37H,8,13,17,20,22H2,1-2H3,(H,41,42)(H2,35,36,43)
• InChIKey: ONKFDYSMLJLTEF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 159.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid (CID 22398114) is 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid.

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

The canonical SMILES for 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid is COc1cc(CC(=O)N2CCCC2c2ccn(CC(NS(=O)(=O)c3ccccc3)C(=O)O)c2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is ONKFDYSMLJLTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O7S/c1-23-9-6-7-12-27(23)35-34(43)36-28-15-14-24(19-31(28)46-2)20-32(40)39-17-8-13-30(39)25-16-18-38(21-25)22-29(33(41)42)37-47(44,45)26-10-4-3-5-11-26/h3-7,9-12,14-16,18-19,21,29-30,37H,8,13,17,20,22H2,1-2H3,(H,41,42)(H2,35,36,43).

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

2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid has a molecular weight of 659.77 g/mol, XLogP of 4.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[3-[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 22398114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).