2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid

C70H106N6O30 — CID 159671260

About 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid

2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid (PubChem CID 159671260) has the molecular formula C70H106N6O30 and a molecular weight of 1511.63 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid
• PubChem CID: 159671260
• Molecular Formula: C70H106N6O30
• Molecular Weight: 1511.63 g/mol
• Exact Mass: 1510.70
• IUPAC Name: 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid
• SMILES: COCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCONC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCONC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCOCCN
• InChI: InChI=1S/C70H106N6O30/c1-89-25-26-95-32-27-90-20-2-3-62(77)59(47-53-4-10-56(11-5-53)102-50-66(81)82)72-63(78)16-21-91-28-34-97-39-41-100-43-45-105-76-70(88)61(49-55-8-14-58(15-9-55)104-52-68(85)86)74-65(80)18-23-93-30-35-98-40-42-101-44-46-106-75-69(87)60(48-54-6-12-57(13-7-54)103-51-67(83)84)73-64(79)17-22-92-29-33-96-37-38-99-36-31-94-24-19-71/h4-15,59-61H,2-3,16-52,71H2,1H3,(H,72,78)(H,73,79)(H,74,80)(H,75,87)(H,76,88)(H,81,82)(H,83,84)(H,85,86)
• InChIKey: AFADTKXWXOUWPG-UHFFFAOYSA-N
• XLogP: -0.02
• TPSA: 466.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 71
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.63
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid (CID 159671260) is 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid is COCCOCCOCCCC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCONC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCONC(=O)C(Cc1ccc(OCC(=O)O)cc1)NC(=O)CCOCCOCCOCCOCCN.

What is the InChIKey of 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid?

The InChIKey is AFADTKXWXOUWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H106N6O30/c1-89-25-26-95-32-27-90-20-2-3-62(77)59(47-53-4-10-56(11-5-53)102-50-66(81)82)72-63(78)16-21-91-28-34-97-39-41-100-43-45-105-76-70(88)61(49-55-8-14-58(15-9-55)104-52-68(85)86)74-65(80)18-23-93-30-35-98-40-42-101-44-46-106-75-69(87)60(48-54-6-12-57(13-7-54)103-51-67(83)84)73-64(79)17-22-92-29-33-96-37-38-99-36-31-94-24-19-71/h4-15,59-61H,2-3,16-52,71H2,1H3,(H,72,78)(H,73,79)(H,74,80)(H,75,87)(H,76,88)(H,81,82)(H,83,84)(H,85,86).

What are the key properties of 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid?

2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid has a molecular weight of 1511.63 g/mol, XLogP of -0.02, 71 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-3-[4-(carboxymethoxy)phenyl]propanoyl]amino]oxyethoxy]ethoxy]ethoxy]propanoylamino]-6-[2-(2-methoxyethoxy)ethoxy]-3-oxohexyl]phenoxy]acetic acid is sourced from PubChem (CID 159671260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).