18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C34H58IN3O12 — CID 147976792

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 147976792) has the molecular formula C34H58IN3O12 and a molecular weight of 827.75 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 147976792
• Molecular Formula: C34H58IN3O12
• Molecular Weight: 827.75 g/mol
• Exact Mass: 827.31
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)I)C(=O)O
• InChI: InChI=1S/C34H58IN3O12/c35-33(46)26(18-20-32(44)45)37-30(41)25-50-24-23-49-22-21-36-28(39)19-17-27(34(47)48)38-29(40)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31(42)43/h26-27H,1-25H2,(H,36,39)(H,37,41)(H,38,40)(H,42,43)(H,44,45)(H,47,48)/t26-,27-/m0/s1
• InChIKey: ISLBSFQDHUBUFE-SVBPBHIXSA-N
• XLogP: 4.12
• TPSA: 234.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.75
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 147976792) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)I)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is ISLBSFQDHUBUFE-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H58IN3O12/c35-33(46)26(18-20-32(44)45)37-30(41)25-50-24-23-49-22-21-36-28(39)19-17-27(34(47)48)38-29(40)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31(42)43/h26-27H,1-25H2,(H,36,39)(H,37,41)(H,38,40)(H,42,43)(H,44,45)(H,47,48)/t26-,27-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 827.75 g/mol, XLogP of 4.12, 35 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 147976792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).