4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid

C36H61N3O9 — CID 87364666

About 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid

4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid (PubChem CID 87364666) has the molecular formula C36H61N3O9 and a molecular weight of 679.90 g/mol. Its IUPAC name is 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid
• PubChem CID: 87364666
• Molecular Formula: C36H61N3O9
• Molecular Weight: 679.90 g/mol
• Exact Mass: 679.44
• IUPAC Name: 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid
• SMILES: CCNC(C=O)OCCOCCNC(C)C[C@H](NC(=O)CCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C36H61N3O9/c1-3-37-34(28-40)48-26-25-46-24-22-38-29(2)27-32(36(44)45)39-33(41)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23-47-31-20-18-30(19-21-31)35(42)43/h18-21,28-29,32,34,37-38H,3-17,22-27H2,1-2H3,(H,39,41)(H,42,43)(H,44,45)/t29?,32-,34?/m0/s1
• InChIKey: WPTJLLZQNOZGRI-CEXDLAMZSA-N
• XLogP: 5.33
• TPSA: 172.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.90
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid?

The IUPAC name of 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid (CID 87364666) is 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid.

What is the SMILES notation for 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid?

The canonical SMILES for 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid is CCNC(C=O)OCCOCCNC(C)C[C@H](NC(=O)CCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid?

The InChIKey is WPTJLLZQNOZGRI-CEXDLAMZSA-N. The full InChI is InChI=1S/C36H61N3O9/c1-3-37-34(28-40)48-26-25-46-24-22-38-29(2)27-32(36(44)45)39-33(41)17-15-13-11-9-7-5-4-6-8-10-12-14-16-23-47-31-20-18-30(19-21-31)35(42)43/h18-21,28-29,32,34,37-38H,3-17,22-27H2,1-2H3,(H,39,41)(H,42,43)(H,44,45)/t29?,32-,34?/m0/s1.

What are the key properties of 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid?

4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid has a molecular weight of 679.90 g/mol, XLogP of 5.33, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[16-[[(1S)-1-carboxy-3-[2-[2-[1-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecoxy]benzoic acid is sourced from PubChem (CID 87364666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).