18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid

C35H67N3O8 — CID 135285168

About 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 135285168) has the molecular formula C35H67N3O8 and a molecular weight of 657.93 g/mol. Its IUPAC name is 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 135285168
• Molecular Formula: C35H67N3O8
• Molecular Weight: 657.93 g/mol
• Exact Mass: 657.49
• IUPAC Name: 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(C)(C)OC(=O)[C@H](CCCCNC(=O)CCOCCOCCN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C35H67N3O8/c1-35(2,3)46-34(43)30(20-18-19-25-37-31(39)23-26-44-28-29-45-27-24-36)38-32(40)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-33(41)42/h30H,4-29,36H2,1-3H3,(H,37,39)(H,38,40)(H,41,42)/t30-/m0/s1
• InChIKey: QLXNLAAIXIILBG-PMERELPUSA-N
• XLogP: 5.81
• TPSA: 166.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.93
LogP ≤ 5	5.81
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-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid (CID 135285168) is 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)CCOCCOCCN)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is QLXNLAAIXIILBG-PMERELPUSA-N. The full InChI is InChI=1S/C35H67N3O8/c1-35(2,3)46-34(43)30(20-18-19-25-37-31(39)23-26-44-28-29-45-27-24-36)38-32(40)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-33(41)42/h30H,4-29,36H2,1-3H3,(H,37,39)(H,38,40)(H,41,42)/t30-/m0/s1.

What are the key properties of 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 657.93 g/mol, XLogP of 5.81, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 135285168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).