18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C37H67N3O10 — CID 118011466

About 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 118011466) has the molecular formula C37H67N3O10 and a molecular weight of 713.95 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 118011466
• Molecular Formula: C37H67N3O10
• Molecular Weight: 713.95 g/mol
• Exact Mass: 713.48
• IUPAC Name: 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C37H67N3O10/c1-30(31(2)41)19-17-18-24-38-35(44)29-50-28-27-49-26-25-39-33(42)23-22-32(37(47)48)40-34(43)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-36(45)46/h30,32H,3-29H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,45,46)(H,47,48)/t30-,32-/m0/s1
• InChIKey: LWZAUDDKKZQVHX-CDZUIXILSA-N
• XLogP: 5.32
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.95
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 118011466) is 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]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-methyl-6-oxoheptyl]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-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is LWZAUDDKKZQVHX-CDZUIXILSA-N. The full InChI is InChI=1S/C37H67N3O10/c1-30(31(2)41)19-17-18-24-38-35(44)29-50-28-27-49-26-25-39-33(42)23-22-32(37(47)48)40-34(43)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-36(45)46/h30,32H,3-29H2,1-2H3,(H,38,44)(H,39,42)(H,40,43)(H,45,46)(H,47,48)/t30-,32-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 713.95 g/mol, XLogP of 5.32, 36 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 118011466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).