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

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

2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (PubChem CID 22006497) has the molecular formula C19H26N6O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name	2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
PubChem CID	22006497
Molecular Formula	C19H26N6O6S
Molecular Weight	466.52 g/mol
Exact Mass	466.16
IUPAC Name	2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
SMILES	O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCNC2=NCCN2)C1
InChI	InChI=1S/C19H26N6O6S/c26-17(15-11-13(31-24-15)5-4-8-20-19-21-9-10-22-19)23-12-16(18(27)28)25-32(29,30)14-6-2-1-3-7-14/h1-3,6-7,13,16,25H,4-5,8-12H2,(H,23,26)(H,27,28)(H2,20,21,22)
InChIKey	MOMJFZNAWLSDSP-UHFFFAOYSA-N
XLogP	-0.99
TPSA	170.58 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid?

The IUPAC name of 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid (CID 22006497) is 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid.

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

The canonical SMILES for 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is O=C(NCC(NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCNC2=NCCN2)C1.

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

The InChIKey is MOMJFZNAWLSDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O6S/c26-17(15-11-13(31-24-15)5-4-8-20-19-21-9-10-22-19)23-12-16(18(27)28)25-32(29,30)14-6-2-1-3-7-14/h1-3,6-7,13,16,25H,4-5,8-12H2,(H,23,26)(H,27,28)(H2,20,21,22).

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

2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid has a molecular weight of 466.52 g/mol, XLogP of -0.99, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22006497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).