2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C68H104N8O15 — CID 101226708

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 101226708) has the molecular formula C68H104N8O15 and a molecular weight of 1273.62 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 101226708
• Molecular Formula: C68H104N8O15
• Molecular Weight: 1273.62 g/mol
• Exact Mass: 1272.76
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C68H104N8O15/c1-2-3-4-5-6-7-8-9-10-11-14-18-21-27-59(78)72-46-57(73-60(79)28-22-19-16-13-12-15-17-20-26-58(77)71-45-55-32-31-54-30-29-52-24-23-25-53-33-34-56(55)67(54)66(52)53)68(89)70-36-42-91-44-43-90-41-35-69-61(80)47-75(49-63(83)84)39-37-74(48-62(81)82)38-40-76(50-64(85)86)51-65(87)88/h23-25,29-34,57H,2-22,26-28,35-51H2,1H3,(H,69,80)(H,70,89)(H,71,77)(H,72,78)(H,73,79)(H,81,82)(H,83,84)(H,85,86)(H,87,88)
• InChIKey: VLOYJYDNLZIDEM-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 322.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 56
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1273.62
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 101226708) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCC(=O)NCc1ccc2ccc3cccc4ccc1c2c34)C(=O)NCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is VLOYJYDNLZIDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H104N8O15/c1-2-3-4-5-6-7-8-9-10-11-14-18-21-27-59(78)72-46-57(73-60(79)28-22-19-16-13-12-15-17-20-26-58(77)71-45-55-32-31-54-30-29-52-24-23-25-53-33-34-56(55)67(54)66(52)53)68(89)70-36-42-91-44-43-90-41-35-69-61(80)47-75(49-63(83)84)39-37-74(48-62(81)82)38-40-76(50-64(85)86)51-65(87)88/h23-25,29-34,57H,2-22,26-28,35-51H2,1H3,(H,69,80)(H,70,89)(H,71,77)(H,72,78)(H,73,79)(H,81,82)(H,83,84)(H,85,86)(H,87,88).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1273.62 g/mol, XLogP of 7.69, 56 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 101226708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).