18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid

C38H71N3O11 — CID 154954207

About 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid (PubChem CID 154954207) has the molecular formula C38H71N3O11 and a molecular weight of 746.00 g/mol. Its IUPAC name is 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 154954207
• Molecular Formula: C38H71N3O11
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.51
• IUPAC Name: 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C38H71N3O11/c1-2-3-23-39-35(43)31-52-30-28-50-26-24-40-36(44)32-51-29-27-49-25-19-18-20-33(38(47)48)41-34(42)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-37(45)46/h33H,2-32H2,1H3,(H,39,43)(H,40,44)(H,41,42)(H,45,46)(H,47,48)/t33-/m0/s1
• InChIKey: PHOHAVBSBOPZJY-XIFFEERXSA-N
• XLogP: 5.15
• TPSA: 198.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	5.15
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 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid (CID 154954207) is 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid is CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?

The InChIKey is PHOHAVBSBOPZJY-XIFFEERXSA-N. The full InChI is InChI=1S/C38H71N3O11/c1-2-3-23-39-35(43)31-52-30-28-50-26-24-40-36(44)32-51-29-27-49-25-19-18-20-33(38(47)48)41-34(42)21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-37(45)46/h33H,2-32H2,1H3,(H,39,43)(H,40,44)(H,41,42)(H,45,46)(H,47,48)/t33-/m0/s1.

What are the key properties of 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid has a molecular weight of 746.00 g/mol, XLogP of 5.15, 40 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 154954207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).