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

C34H61N3O12 — CID 134266684

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

14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 134266684) has the molecular formula C34H61N3O12 and a molecular weight of 703.87 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 134266684
• Molecular Formula: C34H61N3O12
• Molecular Weight: 703.87 g/mol
• Exact Mass: 703.43
• IUPAC Name: 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(C)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C34H61N3O12/c1-27(2)29(38)25-48-23-21-47-20-18-36-32(41)26-49-24-22-46-19-17-35-30(39)16-15-28(34(44)45)37-31(40)13-11-9-7-5-3-4-6-8-10-12-14-33(42)43/h27-28H,3-26H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,42,43)(H,44,45)/t28-/m0/s1
• InChIKey: HWTPAACXEYBCII-NDEPHWFRSA-N
• XLogP: 2.63
• TPSA: 215.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.87
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
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-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 134266684) is 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

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

The canonical SMILES for 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is CC(C)C(=O)COCCOCCNC(=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-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is HWTPAACXEYBCII-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H61N3O12/c1-27(2)29(38)25-48-23-21-47-20-18-36-32(41)26-49-24-22-46-19-17-35-30(39)16-15-28(34(44)45)37-31(40)13-11-9-7-5-3-4-6-8-10-12-14-33(42)43/h27-28H,3-26H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)(H,42,43)(H,44,45)/t28-/m0/s1.

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

14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 703.87 g/mol, XLogP of 2.63, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 134266684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).