18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid

C36H66N2O9 — CID 167493444

About 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid

18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid (PubChem CID 167493444) has the molecular formula C36H66N2O9 and a molecular weight of 670.93 g/mol. Its IUPAC name is 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 167493444
• Molecular Formula: C36H66N2O9
• Molecular Weight: 670.93 g/mol
• Exact Mass: 670.48
• IUPAC Name: 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C36H66N2O9/c1-35(2,3)31(40)28-47-27-26-46-25-24-37-36(4,5)30(39)23-22-29(34(44)45)38-32(41)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-33(42)43/h29,37H,6-28H2,1-5H3,(H,38,41)(H,42,43)(H,44,45)/t29-/m1/s1
• InChIKey: ZQRWMLQPPPFQSG-GDLZYMKVSA-N
• XLogP: 6.25
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.93
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
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-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid (CID 167493444) is 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid is CC(C)(C)C(=O)COCCOCCNC(C)(C)C(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid?

The InChIKey is ZQRWMLQPPPFQSG-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H66N2O9/c1-35(2,3)31(40)28-47-27-26-46-25-24-37-36(4,5)30(39)23-22-29(34(44)45)38-32(41)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-33(42)43/h29,37H,6-28H2,1-5H3,(H,38,41)(H,42,43)(H,44,45)/t29-/m1/s1.

What are the key properties of 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid?

18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid has a molecular weight of 670.93 g/mol, XLogP of 6.25, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1R)-1-carboxy-5-[2-[2-(3,3-dimethyl-2-oxobutoxy)ethoxy]ethylamino]-5-methyl-4-oxohexyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 167493444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).