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

C27H32N6O7S — CID 22397921

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

2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 22397921) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• PubChem CID: 22397921
• Molecular Formula: C27H32N6O7S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• SMILES: Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2cnc(CC(NS(C)(=O)=O)C(=O)O)o2)nc1
• InChI: InChI=1S/C27H32N6O7S/c1-16-6-4-5-7-20(16)31-27(37)30-19-9-8-18(28-14-19)12-24(34)33-11-10-17(2)25(33)22-15-29-23(40-22)13-21(26(35)36)32-41(3,38)39/h4-9,14-15,17,21,25,32H,10-13H2,1-3H3,(H,35,36)(H2,30,31,37)
• InChIKey: IUXPJBCZTOTVFG-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 183.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (CID 22397921) is 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

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

The canonical SMILES for 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC(C)C2c2cnc(CC(NS(C)(=O)=O)C(=O)O)o2)nc1.

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

The InChIKey is IUXPJBCZTOTVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-16-6-4-5-7-20(16)31-27(37)30-19-9-8-18(28-14-19)12-24(34)33-11-10-17(2)25(33)22-15-29-23(40-22)13-21(26(35)36)32-41(3,38)39/h4-9,14-15,17,21,25,32H,10-13H2,1-3H3,(H,35,36)(H2,30,31,37).

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

2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 584.66 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methanesulfonamido)-3-[5-[3-methyl-1-[2-[5-[(2-methylphenyl)carbamoylamino]-2-pyridinyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 22397921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).