methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate

C29H47NO3 — CID 126722993

About methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate (PubChem CID 126722993) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
• PubChem CID: 126722993
• Molecular Formula: C29H47NO3
• Molecular Weight: 457.70 g/mol
• Exact Mass: 457.36
• IUPAC Name: methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
• InChI: InChI=1S/C29H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(25-26(2)3)29(32)33-4/h6-7,9-10,12-13,15-16,18-19,26-27H,5,8,11,14,17,20-25H2,1-4H3,(H,30,31)/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m0/s1
• InChIKey: GHHAGPDLEPPHEN-QCPTUIHWSA-N
• XLogP: 7.39
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.70
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate (CID 126722993) is methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)N[C@@H](CC(C)C)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate?

The InChIKey is GHHAGPDLEPPHEN-QCPTUIHWSA-N. The full InChI is InChI=1S/C29H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(25-26(2)3)29(32)33-4/h6-7,9-10,12-13,15-16,18-19,26-27H,5,8,11,14,17,20-25H2,1-4H3,(H,30,31)/b7-6-,10-9-,13-12-,16-15-,19-18-/t27-/m0/s1.

What are the key properties of methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate has a molecular weight of 457.70 g/mol, XLogP of 7.39, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 126722993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).