3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid

C84H124N14O30 — CID 158396655

About 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid

3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid (PubChem CID 158396655) has the molecular formula C84H124N14O30 and a molecular weight of 1809.98 g/mol. Its IUPAC name is 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid
• PubChem CID: 158396655
• Molecular Formula: C84H124N14O30
• Molecular Weight: 1809.98 g/mol
• Exact Mass: 1808.86
• IUPAC Name: 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid
• SMILES: O=C(O)CCOCCNC(=O)C(CCCCNC(=O)CCOCCNC(=O)C(CCCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCNC(=O)C(CCCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C84H124N14O30/c99-62(24-44-122-51-33-87-66(102)20-40-95-73(109)12-13-74(95)110)10-2-1-3-11-65(94-72(108)29-49-127-54-36-90-69(105)23-43-98-79(115)18-19-80(98)116)84(121)93-39-57-126-48-28-71(107)86-32-7-5-9-61(83(120)92-38-56-128-50-30-81(117)118)59-64(101)26-46-124-55-37-91-82(119)60(58-63(100)25-45-123-52-34-88-67(103)21-41-96-75(111)14-15-76(96)112)8-4-6-31-85-70(106)27-47-125-53-35-89-68(104)22-42-97-77(113)16-17-78(97)114/h12-19,60-61,65H,1-11,20-59H2,(H,85,106)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,119)(H,92,120)(H,93,121)(H,94,108)(H,117,118)
• InChIKey: RLECZMBUZDQYQT-UHFFFAOYSA-N
• XLogP: -3.28
• TPSA: 593.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 78
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.98
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid (CID 158396655) is 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid is O=C(O)CCOCCNC(=O)C(CCCCNC(=O)CCOCCNC(=O)C(CCCCCC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCNC(=O)C(CCCCNC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)CCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid?

The InChIKey is RLECZMBUZDQYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H124N14O30/c99-62(24-44-122-51-33-87-66(102)20-40-95-73(109)12-13-74(95)110)10-2-1-3-11-65(94-72(108)29-49-127-54-36-90-69(105)23-43-98-79(115)18-19-80(98)116)84(121)93-39-57-126-48-28-71(107)86-32-7-5-9-61(83(120)92-38-56-128-50-30-81(117)118)59-64(101)26-46-124-55-37-91-82(119)60(58-63(100)25-45-123-52-34-88-67(103)21-41-96-75(111)14-15-76(96)112)8-4-6-31-85-70(106)27-47-125-53-35-89-68(104)22-42-97-77(113)16-17-78(97)114/h12-19,60-61,65H,1-11,20-59H2,(H,85,106)(H,86,107)(H,87,102)(H,88,103)(H,89,104)(H,90,105)(H,91,119)(H,92,120)(H,93,121)(H,94,108)(H,117,118).

What are the key properties of 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid?

3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid has a molecular weight of 1809.98 g/mol, XLogP of -3.28, 78 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-[2-[[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[4-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]-2-[4-[3-[2-[[10-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propanoylamino]-8-oxodecanoyl]amino]ethoxy]propanoylamino]butyl]-4-oxohexanoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 158396655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).