2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid

C28H34N6O6S — CID 22398156

About 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid

2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid (PubChem CID 22398156) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid
• PubChem CID: 22398156
• Molecular Formula: C28H34N6O6S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.23
• IUPAC Name: 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2ccn(CC(NS(C)(=O)=O)C(=O)O)c2)nc1
• InChI: InChI=1S/C28H34N6O6S/c1-18-6-4-5-7-23(18)31-28(38)30-22-9-8-21(29-15-22)14-25(35)34-13-10-19(2)26(34)20-11-12-33(16-20)17-24(27(36)37)32-41(3,39)40/h4-9,11-12,15-16,19,24,26,32H,10,13-14,17H2,1-3H3,(H,36,37)(H2,30,31,38)
• InChIKey: AJKVCJKJZBNBBL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 162.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid?

The IUPAC name of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid (CID 22398156) is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2ccn(CC(NS(C)(=O)=O)C(=O)O)c2)nc1.

What is the InChIKey of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid?

The InChIKey is AJKVCJKJZBNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-18-6-4-5-7-23(18)31-28(38)30-22-9-8-21(29-15-22)14-25(35)34-13-10-19(2)26(34)20-11-12-33(16-20)17-24(27(36)37)32-41(3,39)40/h4-9,11-12,15-16,19,24,26,32H,10,13-14,17H2,1-3H3,(H,36,37)(H2,30,31,38).

What are the key properties of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid?

2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid has a molecular weight of 582.68 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 22398156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).