3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C30H29ClN4O9 — CID 87133273

About 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87133273) has the molecular formula C30H29ClN4O9 and a molecular weight of 625.03 g/mol. Its IUPAC name is 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 87133273
• Molecular Formula: C30H29ClN4O9
• Molecular Weight: 625.03 g/mol
• Exact Mass: 624.16
• IUPAC Name: 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: COC(=O)c1ccc(-c2cc(C(CC(=O)O)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C30H29ClN4O9/c1-30(2,3)44-29(41)32-21(15-24(36)37)20-14-22(33-34-25(20)31)19-10-9-16(28(40)42-4)13-23(19)43-12-11-35-26(38)17-7-5-6-8-18(17)27(35)39/h5-10,13-14,21H,11-12,15H2,1-4H3,(H,32,41)(H,36,37)
• InChIKey: WVSJSTXVQBWSCZ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 174.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87133273) is 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

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

The canonical SMILES for 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(-c2cc(C(CC(=O)O)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN2C(=O)c3ccccc3C2=O)c1.

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

The InChIKey is WVSJSTXVQBWSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O9/c1-30(2,3)44-29(41)32-21(15-24(36)37)20-14-22(33-34-25(20)31)19-10-9-16(28(40)42-4)13-23(19)43-12-11-35-26(38)17-7-5-6-8-18(17)27(35)39/h5-10,13-14,21H,11-12,15H2,1-4H3,(H,32,41)(H,36,37).

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

3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 625.03 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87133273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).