methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate

C33H47N3O4 — CID 58173194

About methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate

methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate (PubChem CID 58173194) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
• PubChem CID: 58173194
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)OC
• InChI: InChI=1S/C33H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-31(37)36-30(33(39)40-2)24-20-21-27-35-32(38)29-23-22-26-34-28-29/h4-5,7-8,10-11,13-14,16-17,22-23,26,28,30H,3,6,9,12,15,18-21,24-25,27H2,1-2H3,(H,35,38)(H,36,37)/b5-4-,8-7-,11-10-,14-13-,17-16-/t30-/m0/s1
• InChIKey: ZQBZAUUTFKLEMV-BFFMGUIFSA-N
• XLogP: 6.56
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate?

The IUPAC name of methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate (CID 58173194) is methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate.

What is the SMILES notation for methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate?

The canonical SMILES for methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](CCCCNC(=O)c1cccnc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate?

The InChIKey is ZQBZAUUTFKLEMV-BFFMGUIFSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-31(37)36-30(33(39)40-2)24-20-21-27-35-32(38)29-23-22-26-34-28-29/h4-5,7-8,10-11,13-14,16-17,22-23,26,28,30H,3,6,9,12,15,18-21,24-25,27H2,1-2H3,(H,35,38)(H,36,37)/b5-4-,8-7-,11-10-,14-13-,17-16-/t30-/m0/s1.

What are the key properties of methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate?

methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate has a molecular weight of 549.76 g/mol, XLogP of 6.56, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate is sourced from PubChem (CID 58173194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).