2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid

C29H35N3O12 — CID 146447084

About 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid

2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid (PubChem CID 146447084) has the molecular formula C29H35N3O12 and a molecular weight of 617.61 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid
• PubChem CID: 146447084
• Molecular Formula: C29H35N3O12
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.22
• IUPAC Name: 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid
• SMILES: O=C(O)COc1ccc2cc(C(=O)NCCCOCCOCCOCCCNC(=O)CCN3C(=O)C=CC3=O)c(=O)oc2c1
• InChI: InChI=1S/C29H35N3O12/c33-24(7-10-32-25(34)5-6-26(32)35)30-8-1-11-40-13-15-42-16-14-41-12-2-9-31-28(38)22-17-20-3-4-21(43-19-27(36)37)18-23(20)44-29(22)39/h3-6,17-18H,1-2,7-16,19H2,(H,30,33)(H,31,38)(H,36,37)
• InChIKey: MCBYMJWOQXVMLH-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 200.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid?

The IUPAC name of 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid (CID 146447084) is 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid.

What is the SMILES notation for 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid?

The canonical SMILES for 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid is O=C(O)COc1ccc2cc(C(=O)NCCCOCCOCCOCCCNC(=O)CCN3C(=O)C=CC3=O)c(=O)oc2c1.

What is the InChIKey of 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid?

The InChIKey is MCBYMJWOQXVMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O12/c33-24(7-10-32-25(34)5-6-26(32)35)30-8-1-11-40-13-15-42-16-14-41-12-2-9-31-28(38)22-17-20-3-4-21(43-19-27(36)37)18-23(20)44-29(22)39/h3-6,17-18H,1-2,7-16,19H2,(H,30,33)(H,31,38)(H,36,37).

What are the key properties of 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid?

2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid has a molecular weight of 617.61 g/mol, XLogP of 0.25, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 146447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).