14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid

C39H73N5O13 — CID 89094606

About 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid

14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid (PubChem CID 89094606) has the molecular formula C39H73N5O13 and a molecular weight of 820.03 g/mol. Its IUPAC name is 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid
• PubChem CID: 89094606
• Molecular Formula: C39H73N5O13
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.52
• IUPAC Name: 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid
• SMILES: CCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](CO)NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C39H73N5O13/c1-2-40-33(39(52)53)15-13-14-20-41-36(48)30-56-27-26-55-24-22-43-37(49)31-57-28-25-54-23-21-42-34(46)19-18-32(29-45)44-35(47)16-11-9-7-5-3-4-6-8-10-12-17-38(50)51/h32-33,40,45H,2-31H2,1H3,(H,41,48)(H,42,46)(H,43,49)(H,44,47)(H,50,51)(H,52,53)/t32-,33-/m0/s1
• InChIKey: CZKYIWPFGGOGRQ-LQJZCPKCSA-N
• XLogP: 1.66
• TPSA: 260.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid (CID 89094606) is 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid is CCN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](CO)NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid?

The InChIKey is CZKYIWPFGGOGRQ-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H73N5O13/c1-2-40-33(39(52)53)15-13-14-20-41-36(48)30-56-27-26-55-24-22-43-37(49)31-57-28-25-54-23-21-42-34(46)19-18-32(29-45)44-35(47)16-11-9-7-5-3-4-6-8-10-12-17-38(50)51/h32-33,40,45H,2-31H2,1H3,(H,41,48)(H,42,46)(H,43,49)(H,44,47)(H,50,51)(H,52,53)/t32-,33-/m0/s1.

What are the key properties of 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid?

14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid has a molecular weight of 820.03 g/mol, XLogP of 1.66, 42 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-5-(ethylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-hydroxy-5-oxopentan-2-yl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 89094606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).