16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

C37H67N5O13 — CID 87126004

About 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (PubChem CID 87126004) has the molecular formula C37H67N5O13 and a molecular weight of 789.96 g/mol. Its IUPAC name is 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• PubChem CID: 87126004
• Molecular Formula: C37H67N5O13
• Molecular Weight: 789.96 g/mol
• Exact Mass: 789.47
• IUPAC Name: 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
• SMILES: CC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C37H67N5O13/c1-30(43)38-18-19-39-34(46)28-54-26-25-53-23-21-41-35(47)29-55-27-24-52-22-20-40-32(44)17-16-31(37(50)51)42-33(45)14-12-10-8-6-4-2-3-5-7-9-11-13-15-36(48)49/h31H,2-29H2,1H3,(H,38,43)(H,39,46)(H,40,44)(H,41,47)(H,42,45)(H,48,49)(H,50,51)/t31-/m0/s1
• InChIKey: XXMUXZUJUOEGLP-HKBQPEDESA-N
• XLogP: 1.43
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.96
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The IUPAC name of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid (CID 87126004) is 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is CC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

The InChIKey is XXMUXZUJUOEGLP-HKBQPEDESA-N. The full InChI is InChI=1S/C37H67N5O13/c1-30(43)38-18-19-39-34(46)28-54-26-25-53-23-21-41-35(47)29-55-27-24-52-22-20-40-32(44)17-16-31(37(50)51)42-33(45)14-12-10-8-6-4-2-3-5-7-9-11-13-15-36(48)49/h31H,2-29H2,1H3,(H,38,43)(H,39,46)(H,40,44)(H,41,47)(H,42,45)(H,48,49)(H,50,51)/t31-/m0/s1.

What are the key properties of 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid?

16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid has a molecular weight of 789.96 g/mol, XLogP of 1.43, 39 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 87126004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).