3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C25H33N5O6S — CID 139798834

About 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 139798834) has the molecular formula C25H33N5O6S and a molecular weight of 531.64 g/mol. Its IUPAC name is 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 139798834
• Molecular Formula: C25H33N5O6S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.22
• IUPAC Name: 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(CCCCNc3ccccn3)=NO2)C(=O)O)c(C)c1
• InChI: InChI=1S/C25H33N5O6S/c1-16-12-17(2)23(18(3)13-16)37(34,35)30-20(25(32)33)15-28-24(31)21-14-19(29-36-21)8-4-6-10-26-22-9-5-7-11-27-22/h5,7,9,11-13,20-21,30H,4,6,8,10,14-15H2,1-3H3,(H,26,27)(H,28,31)(H,32,33)
• InChIKey: DZRWEXSTRWSFHQ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 159.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 139798834) is 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(CCCCNc3ccccn3)=NO2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is DZRWEXSTRWSFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O6S/c1-16-12-17(2)23(18(3)13-16)37(34,35)30-20(25(32)33)15-28-24(31)21-14-19(29-36-21)8-4-6-10-26-22-9-5-7-11-27-22/h5,7,9,11-13,20-21,30H,4,6,8,10,14-15H2,1-3H3,(H,26,27)(H,28,31)(H,32,33).

What are the key properties of 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 531.64 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 139798834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).