2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C20H26N6O6S — CID 22006550

About 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 22006550) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• PubChem CID: 22006550
• Molecular Formula: C20H26N6O6S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• SMILES: O=C(CC1CC(CCCNc2ncc[nH]2)=NO1)NCC(NS(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H26N6O6S/c27-18(12-15-11-14(25-32-15)5-4-8-21-20-22-9-10-23-20)24-13-17(19(28)29)26-33(30,31)16-6-2-1-3-7-16/h1-3,6-7,9-10,15,17,26H,4-5,8,11-13H2,(H,24,27)(H,28,29)(H2,21,22,23)
• InChIKey: VJEZVCNYYJMVIR-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 174.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
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 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 22006550) is 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The canonical SMILES for 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is O=C(CC1CC(CCCNc2ncc[nH]2)=NO1)NCC(NS(=O)(=O)c1ccccc1)C(=O)O.

What is the InChIKey of 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The InChIKey is VJEZVCNYYJMVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6S/c27-18(12-15-11-14(25-32-15)5-4-8-21-20-22-9-10-23-20)24-13-17(19(28)29)26-33(30,31)16-6-2-1-3-7-16/h1-3,6-7,9-10,15,17,26H,4-5,8,11-13H2,(H,24,27)(H,28,29)(H2,21,22,23).

What are the key properties of 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 478.53 g/mol, XLogP of 0.68, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 22006550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).