3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide

C29H48N8O13 — CID 137412940

About 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide

3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide (PubChem CID 137412940) has the molecular formula C29H48N8O13 and a molecular weight of 716.75 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide
• PubChem CID: 137412940
• Molecular Formula: C29H48N8O13
• Molecular Weight: 716.75 g/mol
• Exact Mass: 716.33
• IUPAC Name: 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide
• SMILES: NC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C29H48N8O13/c30-21(38)3-6-31-24(41)17-34-26(43)19-36-27(44)20-35-25(42)18-33-23(40)5-9-47-11-13-49-15-16-50-14-12-48-10-7-32-22(39)4-8-37-28(45)1-2-29(37)46/h1-2,25,35,42H,3-20H2,(H2,30,38)(H,31,41)(H,32,39)(H,33,40)(H,34,43)(H,36,44)
• InChIKey: AFJZOBBZSHPPNX-UHFFFAOYSA-N
• XLogP: -5.88
• TPSA: 295.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.75
LogP ≤ 5	-5.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide?

The IUPAC name of 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide (CID 137412940) is 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide.

What is the SMILES notation for 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide?

The canonical SMILES for 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide is NC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(O)CNC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide?

The InChIKey is AFJZOBBZSHPPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N8O13/c30-21(38)3-6-31-24(41)17-34-26(43)19-36-27(44)20-35-25(42)18-33-23(40)5-9-47-11-13-49-15-16-50-14-12-48-10-7-32-22(39)4-8-37-28(45)1-2-29(37)46/h1-2,25,35,42H,3-20H2,(H2,30,38)(H,31,41)(H,32,39)(H,33,40)(H,34,43)(H,36,44).

What are the key properties of 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide?

3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide has a molecular weight of 716.75 g/mol, XLogP of -5.88, 30 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-hydroxyethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanamide is sourced from PubChem (CID 137412940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).