3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H29ClN4O9 — CID 175451399

About 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175451399) has the molecular formula C30H29ClN4O9 and a molecular weight of 625.03 g/mol. Its IUPAC name is 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 175451399
• Molecular Formula: C30H29ClN4O9
• Molecular Weight: 625.03 g/mol
• Exact Mass: 624.16
• IUPAC Name: 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1cc(OC(=O)c2cccc(COCCN3C(=O)c4ccccc4C3=O)c2)nnc1Cl)C(=O)O
• InChI: InChI=1S/C30H29ClN4O9/c1-30(2,3)44-29(41)32-22(27(38)39)14-19-15-23(33-34-24(19)31)43-28(40)18-8-6-7-17(13-18)16-42-12-11-35-25(36)20-9-4-5-10-21(20)26(35)37/h4-10,13,15,22H,11-12,14,16H2,1-3H3,(H,32,41)(H,38,39)
• InChIKey: GGSHEJAPWPADSI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.03
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175451399) is 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(OC(=O)c2cccc(COCCN3C(=O)c4ccccc4C3=O)c2)nnc1Cl)C(=O)O.

What is the InChIKey of 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is GGSHEJAPWPADSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O9/c1-30(2,3)44-29(41)32-22(27(38)39)14-19-15-23(33-34-24(19)31)43-28(40)18-8-6-7-17(13-18)16-42-12-11-35-25(36)20-9-4-5-10-21(20)26(35)37/h4-10,13,15,22H,11-12,14,16H2,1-3H3,(H,32,41)(H,38,39).

What are the key properties of 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 625.03 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-6-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]benzoyl]oxypyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175451399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).