2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid

C26H32N8O6S — CID 22398043

About 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid

2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 22398043) has the molecular formula C26H32N8O6S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-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]-1,2,4-triazol-1-yl]propanoic acid
• PubChem CID: 22398043
• Molecular Formula: C26H32N8O6S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2ncn(CC(NS(C)(=O)=O)C(=O)O)n2)nc1
• InChI: InChI=1S/C26H32N8O6S/c1-16-6-4-5-7-20(16)30-26(38)29-19-9-8-18(27-13-19)12-22(35)34-11-10-17(2)23(34)24-28-15-33(31-24)14-21(25(36)37)32-41(3,39)40/h4-9,13,15,17,21,23,32H,10-12,14H2,1-3H3,(H,36,37)(H2,29,30,38)
• InChIKey: ZZQIIRKOEFHVFH-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 188.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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]-1,2,4-triazol-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]-1,2,4-triazol-1-yl]propanoic acid (CID 22398043) is 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-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]-1,2,4-triazol-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]-1,2,4-triazol-1-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2ncn(CC(NS(C)(=O)=O)C(=O)O)n2)nc1.

What is the InChIKey of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

The InChIKey is ZZQIIRKOEFHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O6S/c1-16-6-4-5-7-20(16)30-26(38)29-19-9-8-18(27-13-19)12-22(35)34-11-10-17(2)23(34)24-28-15-33(31-24)14-21(25(36)37)32-41(3,39)40/h4-9,13,15,17,21,23,32H,10-12,14H2,1-3H3,(H,36,37)(H2,29,30,38).

What are the key properties of 2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid?

2-(methanesulfonamido)-3-[3-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 584.66 g/mol, XLogP of 1.78, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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]-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 22398043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).