[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate

C36H43N7O7S — CID 146627006

About [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate

[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate (PubChem CID 146627006) has the molecular formula C36H43N7O7S and a molecular weight of 717.85 g/mol. Its IUPAC name is [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate.

Molecular Properties

• Compound Name: [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
• PubChem CID: 146627006
• Molecular Formula: C36H43N7O7S
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.29
• IUPAC Name: [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate
• SMILES: CCCC(=O)OCN(C(=O)Cc1cccc(ONC(=O)OC(C)(C)C)c1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1
• InChI: InChI=1S/C36H43N7O7S/c1-5-12-33(46)48-24-43(32(45)23-26-15-11-17-28(21-26)50-42-35(47)49-36(2,3)4)34-41-40-31(51-34)18-10-9-16-27-19-20-29(39-38-27)37-30(44)22-25-13-7-6-8-14-25/h6-8,11,13-15,17,19-21H,5,9-10,12,16,18,22-24H2,1-4H3,(H,42,47)(H,37,39,44)
• InChIKey: XNQQIJGAOJEFNA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 174.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The IUPAC name of [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate (CID 146627006) is [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate.

What is the SMILES notation for [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The canonical SMILES for [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate is CCCC(=O)OCN(C(=O)Cc1cccc(ONC(=O)OC(C)(C)C)c1)c1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.

What is the InChIKey of [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

The InChIKey is XNQQIJGAOJEFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O7S/c1-5-12-33(46)48-24-43(32(45)23-26-15-11-17-28(21-26)50-42-35(47)49-36(2,3)4)34-41-40-31(51-34)18-10-9-16-27-19-20-29(39-38-27)37-30(44)22-25-13-7-6-8-14-25/h6-8,11,13-15,17,19-21H,5,9-10,12,16,18,22-24H2,1-4H3,(H,42,47)(H,37,39,44).

What are the key properties of [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate?

[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate has a molecular weight of 717.85 g/mol, XLogP of 5.77, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxyphenyl]acetyl]-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]methyl butanoate is sourced from PubChem (CID 146627006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).