19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid

C40H70N2O12 — CID 161485622

About 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid

19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid (PubChem CID 161485622) has the molecular formula C40H70N2O12 and a molecular weight of 771.00 g/mol. Its IUPAC name is 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid.

Molecular Properties

• Compound Name: 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
• PubChem CID: 161485622
• Molecular Formula: C40H70N2O12
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.49
• IUPAC Name: 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
• SMILES: C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCOCCOCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C40H70N2O12/c1-32(39(49)50)17-14-15-25-41-36(45)23-21-33(40(51)52)31-35(44)22-24-37(46)42-26-28-54-30-29-53-27-16-19-34(43)18-12-10-8-6-4-2-3-5-7-9-11-13-20-38(47)48/h32-33H,2-31H2,1H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)/t32-,33+/m0/s1
• InChIKey: WEXZIWDGVNVRFI-JHOUSYSJSA-N
• XLogP: 6.26
• TPSA: 222.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.00
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid?

The IUPAC name of 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid (CID 161485622) is 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid.

What is the SMILES notation for 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid?

The canonical SMILES for 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid is C[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CCC(=O)NCCOCCOCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid?

The InChIKey is WEXZIWDGVNVRFI-JHOUSYSJSA-N. The full InChI is InChI=1S/C40H70N2O12/c1-32(39(49)50)17-14-15-25-41-36(45)23-21-33(40(51)52)31-35(44)22-24-37(46)42-26-28-54-30-29-53-27-16-19-34(43)18-12-10-8-6-4-2-3-5-7-9-11-13-20-38(47)48/h32-33H,2-31H2,1H3,(H,41,45)(H,42,46)(H,47,48)(H,49,50)(H,51,52)/t32-,33+/m0/s1.

What are the key properties of 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid?

19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid has a molecular weight of 771.00 g/mol, XLogP of 6.26, 40 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid is sourced from PubChem (CID 161485622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).