18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

C36H68N4O10 — CID 139321130

About 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 139321130) has the molecular formula C36H68N4O10 and a molecular weight of 716.96 g/mol. Its IUPAC name is 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 139321130
• Molecular Formula: C36H68N4O10
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.49
• IUPAC Name: 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C36H68N4O10/c1-30(2)32(41)28-49-25-23-47-21-19-38-34(43)29-50-26-24-48-22-20-39-36(46)31(27-37)40-33(42)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-35(44)45/h30-31H,3-29,37H2,1-2H3,(H,38,43)(H,39,46)(H,40,42)(H,44,45)/t31-/m0/s1
• InChIKey: BCTOUZHOOVQESY-HKBQPEDESA-N
• XLogP: 3.28
• TPSA: 204.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid (CID 139321130) is 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is CC(C)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@H](CN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is BCTOUZHOOVQESY-HKBQPEDESA-N. The full InChI is InChI=1S/C36H68N4O10/c1-30(2)32(41)28-49-25-23-47-21-19-38-34(43)29-50-26-24-48-22-20-39-36(46)31(27-37)40-33(42)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-35(44)45/h30-31H,3-29,37H2,1-2H3,(H,38,43)(H,39,46)(H,40,42)(H,44,45)/t31-/m0/s1.

What are the key properties of 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 716.96 g/mol, XLogP of 3.28, 37 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-3-amino-1-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 139321130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).