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

C31H58N4O12 — CID 135291839

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

14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 135291839) has the molecular formula C31H58N4O12 and a molecular weight of 678.82 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]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-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 135291839
• Molecular Formula: C31H58N4O12
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.41
• IUPAC Name: 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCCNO)C(=O)O
• InChI: InChI=1S/C31H58N4O12/c36-27(32-15-18-45-23-24-47-25-29(38)33-16-19-44-21-22-46-20-17-34-43)14-13-26(31(41)42)35-28(37)11-9-7-5-3-1-2-4-6-8-10-12-30(39)40/h26,34,43H,1-25H2,(H,32,36)(H,33,38)(H,35,37)(H,39,40)(H,41,42)/t26-/m0/s1
• InChIKey: IIPFGZYNACFFGM-SANMLTNESA-N
• XLogP: 1.38
• TPSA: 231.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]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-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 135291839) is 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]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-[2-(hydroxyamino)ethoxy]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-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is O=C(O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCCNO)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is IIPFGZYNACFFGM-SANMLTNESA-N. The full InChI is InChI=1S/C31H58N4O12/c36-27(32-15-18-45-23-24-47-25-29(38)33-16-19-44-21-22-46-20-17-34-43)14-13-26(31(41)42)35-28(37)11-9-7-5-3-1-2-4-6-8-10-12-30(39)40/h26,34,43H,1-25H2,(H,32,36)(H,33,38)(H,35,37)(H,39,40)(H,41,42)/t26-/m0/s1.

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

14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 678.82 g/mol, XLogP of 1.38, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 135291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).