benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate

C49H84N2O4 — CID 139764092

About benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate

benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate (PubChem CID 139764092) has the molecular formula C49H84N2O4 and a molecular weight of 765.22 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate
• PubChem CID: 139764092
• Molecular Formula: C49H84N2O4
• Molecular Weight: 765.22 g/mol
• Exact Mass: 764.64
• IUPAC Name: benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(C(=O)C=CCCCCCCCCCCCCCCC)[C@@H](CCCCN)C(=O)OCc1ccccc1
• InChI: InChI=1S/C49H84N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-41-47(52)51(46(40-36-37-43-50)49(54)55-44-45-38-32-31-33-39-45)48(53)42-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,31-33,35,38-39,42,46H,3-16,18,20-30,34,36-37,40-41,43-44,50H2,1-2H3/b19-17-,42-35?/t46-/m0/s1
• InChIKey: ZWKINTQHBVAPKV-LVSTZWEDSA-N
• XLogP: 13.66
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.22
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate?

The IUPAC name of benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate (CID 139764092) is benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate.

What is the SMILES notation for benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate?

The canonical SMILES for benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate is CCCCCCCC/C=C\CCCCCCCC(=O)N(C(=O)C=CCCCCCCCCCCCCCCC)[C@@H](CCCCN)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate?

The InChIKey is ZWKINTQHBVAPKV-LVSTZWEDSA-N. The full InChI is InChI=1S/C49H84N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-41-47(52)51(46(40-36-37-43-50)49(54)55-44-45-38-32-31-33-39-45)48(53)42-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,31-33,35,38-39,42,46H,3-16,18,20-30,34,36-37,40-41,43-44,50H2,1-2H3/b19-17-,42-35?/t46-/m0/s1.

What are the key properties of benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate?

benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate has a molecular weight of 765.22 g/mol, XLogP of 13.66, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-6-amino-2-[octadec-2-enoyl-[(Z)-octadec-9-enoyl]amino]hexanoate is sourced from PubChem (CID 139764092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).