18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C35H63IN4O11 — CID 138731302

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 138731302) has the molecular formula C35H63IN4O11 and a molecular weight of 842.81 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 138731302
• Molecular Formula: C35H63IN4O11
• Molecular Weight: 842.81 g/mol
• Exact Mass: 842.35
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NI)C(=O)O)C(=O)O
• InChI: InChI=1S/C35H63IN4O11/c36-40-29(35(48)49)17-15-16-22-37-32(43)27-51-26-25-50-24-23-38-30(41)21-20-28(34(46)47)39-31(42)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-33(44)45/h28-29,40H,1-27H2,(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H,46,47)(H,48,49)/t28-,29-/m0/s1
• InChIKey: XDFIBGYGPTYVTN-VMPREFPWSA-N
• XLogP: 4.49
• TPSA: 229.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.81
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 138731302) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]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-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NI)C(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is XDFIBGYGPTYVTN-VMPREFPWSA-N. The full InChI is InChI=1S/C35H63IN4O11/c36-40-29(35(48)49)17-15-16-22-37-32(43)27-51-26-25-50-24-23-38-30(41)21-20-28(34(46)47)39-31(42)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-33(44)45/h28-29,40H,1-27H2,(H,37,43)(H,38,41)(H,39,42)(H,44,45)(H,46,47)(H,48,49)/t28-,29-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 842.81 g/mol, XLogP of 4.49, 37 rotatable bonds, 7 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-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 138731302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).