2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C20H24Cl2N6O6S — CID 139798814

About 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 139798814) has the molecular formula C20H24Cl2N6O6S and a molecular weight of 547.42 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)sulfonylamino]-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-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• PubChem CID: 139798814
• Molecular Formula: C20H24Cl2N6O6S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.09
• IUPAC Name: 2-[(2,6-dichlorophenyl)sulfonylamino]-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)c1c(Cl)cccc1Cl)C(=O)O
• InChI: InChI=1S/C20H24Cl2N6O6S/c21-14-4-1-5-15(22)18(14)35(32,33)28-16(19(30)31)11-26-17(29)10-13-9-12(27-34-13)3-2-6-23-20-24-7-8-25-20/h1,4-5,7-8,13,16,28H,2-3,6,9-11H2,(H,26,29)(H,30,31)(H2,23,24,25)
• InChIKey: WSHFBRUNCXJKOC-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 174.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	1.99
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-[(2,6-dichlorophenyl)sulfonylamino]-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-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 139798814) is 2-[(2,6-dichlorophenyl)sulfonylamino]-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-[(2,6-dichlorophenyl)sulfonylamino]-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-[(2,6-dichlorophenyl)sulfonylamino]-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)c1c(Cl)cccc1Cl)C(=O)O.

What is the InChIKey of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The InChIKey is WSHFBRUNCXJKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O6S/c21-14-4-1-5-15(22)18(14)35(32,33)28-16(19(30)31)11-26-17(29)10-13-9-12(27-34-13)3-2-6-23-20-24-7-8-25-20/h1,4-5,7-8,13,16,28H,2-3,6,9-11H2,(H,26,29)(H,30,31)(H2,23,24,25).

What are the key properties of 2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

2-[(2,6-dichlorophenyl)sulfonylamino]-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 547.42 g/mol, XLogP of 1.99, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)sulfonylamino]-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 139798814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).