3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate

C25H31N7O5S — CID 67660602

About 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate

3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate (PubChem CID 67660602) has the molecular formula C25H31N7O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate.

Molecular Properties

• Compound Name: 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
• PubChem CID: 67660602
• Molecular Formula: C25H31N7O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate
• SMILES: Cc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2[nH]ncc2c1)C(=O)OCCCNC1=NCCN1
• InChI: InChI=1S/C25H31N7O5S/c1-16-5-3-6-17(2)22(16)38(35,36)32-21(24(34)37-12-4-9-26-25-27-10-11-28-25)15-29-23(33)18-7-8-20-19(13-18)14-30-31-20/h3,5-8,13-14,21,32H,4,9-12,15H2,1-2H3,(H,29,33)(H,30,31)(H2,26,27,28)
• InChIKey: LZDFOWZOSCEFRU-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 166.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate?

The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate (CID 67660602) is 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate.

What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate?

The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate is Cc1cccc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc2[nH]ncc2c1)C(=O)OCCCNC1=NCCN1.

What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate?

The InChIKey is LZDFOWZOSCEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S/c1-16-5-3-6-17(2)22(16)38(35,36)32-21(24(34)37-12-4-9-26-25-27-10-11-28-25)15-29-23(33)18-7-8-20-19(13-18)14-30-31-20/h3,5-8,13-14,21,32H,4,9-12,15H2,1-2H3,(H,29,33)(H,30,31)(H2,26,27,28).

What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate?

3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate has a molecular weight of 541.63 g/mol, XLogP of 0.74, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl 2-[(2,6-dimethylphenyl)sulfonylamino]-3-(1H-indazole-5-carbonylamino)propanoate is sourced from PubChem (CID 67660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).