3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid

C24H35N5O10S — CID 135381824

About 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid

3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid (PubChem CID 135381824) has the molecular formula C24H35N5O10S and a molecular weight of 585.64 g/mol. Its IUPAC name is 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid
• PubChem CID: 135381824
• Molecular Formula: C24H35N5O10S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.21
• IUPAC Name: 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid
• SMILES: CS(=O)(=O)c1nnc(-c2ccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)O)cc2)o1
• InChI: InChI=1S/C24H35N5O10S/c1-40(34,35)24-29-28-22(39-24)18-4-6-19(7-5-18)27-21(31)9-8-20(30)25-10-2-12-36-14-16-38-17-15-37-13-3-11-26-23(32)33/h4-7,26H,2-3,8-17H2,1H3,(H,25,30)(H,27,31)(H,32,33)
• InChIKey: UPTZWZYHCVBMJD-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 208.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid?

The IUPAC name of 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid (CID 135381824) is 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid.

What is the SMILES notation for 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid?

The canonical SMILES for 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid is CS(=O)(=O)c1nnc(-c2ccc(NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)O)cc2)o1.

What is the InChIKey of 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid?

The InChIKey is UPTZWZYHCVBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O10S/c1-40(34,35)24-29-28-22(39-24)18-4-6-19(7-5-18)27-21(31)9-8-20(30)25-10-2-12-36-14-16-38-17-15-37-13-3-11-26-23(32)33/h4-7,26H,2-3,8-17H2,1H3,(H,25,30)(H,27,31)(H,32,33).

What are the key properties of 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid?

3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid has a molecular weight of 585.64 g/mol, XLogP of 1.07, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)anilino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylcarbamic acid is sourced from PubChem (CID 135381824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).