14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid

C35H62N2O12 — CID 163773689

About 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 163773689) has the molecular formula C35H62N2O12 and a molecular weight of 702.88 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 163773689
• Molecular Formula: C35H62N2O12
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.43
• IUPAC Name: 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(C)C(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C35H62N2O12/c1-28(2)31(39)27-49-25-22-46-20-13-14-29(38)26-48-24-23-47-21-19-36-32(40)18-17-30(35(44)45)37-33(41)15-11-9-7-5-3-4-6-8-10-12-16-34(42)43/h28,30H,3-27H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)/t30-/m0/s1
• InChIKey: OJBUPYGITCJQGW-PMERELPUSA-N
• XLogP: 3.86
• TPSA: 203.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 163773689) is 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is CC(C)C(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is OJBUPYGITCJQGW-PMERELPUSA-N. The full InChI is InChI=1S/C35H62N2O12/c1-28(2)31(39)27-49-25-22-46-20-13-14-29(38)26-48-24-23-47-21-19-36-32(40)18-17-30(35(44)45)37-33(41)15-11-9-7-5-3-4-6-8-10-12-16-34(42)43/h28,30H,3-27H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H,44,45)/t30-/m0/s1.

What are the key properties of 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 702.88 g/mol, XLogP of 3.86, 36 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 163773689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).