(Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide

C44H85N3O6 — CID 70296463

About (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide

(Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (PubChem CID 70296463) has the molecular formula C44H85N3O6 and a molecular weight of 752.18 g/mol. Its IUPAC name is (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide
• PubChem CID: 70296463
• Molecular Formula: C44H85N3O6
• Molecular Weight: 752.18 g/mol
• Exact Mass: 751.64
• IUPAC Name: (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@]1(NC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C44H85N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(44(46-41(50)37-45)36-39(49)43(52)40(38-48)53-44)42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43,48-49,52H,3-17,19,21-38,45H2,1-2H3,(H,46,50)/b20-18-/t39-,40-,43+,44+/m1/s1
• InChIKey: GPLUZHQOLMCEEN-AEZBESFVSA-N
• XLogP: 9.35
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.18
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The IUPAC name of (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (CID 70296463) is (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide.

What is the SMILES notation for (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The canonical SMILES for (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCCCCCCCCCCCCCCCC)[C@@]1(NC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1.

What is the InChIKey of (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The InChIKey is GPLUZHQOLMCEEN-AEZBESFVSA-N. The full InChI is InChI=1S/C44H85N3O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(44(46-41(50)37-45)36-39(49)43(52)40(38-48)53-44)42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43,48-49,52H,3-17,19,21-38,45H2,1-2H3,(H,46,50)/b20-18-/t39-,40-,43+,44+/m1/s1.

What are the key properties of (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

(Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide has a molecular weight of 752.18 g/mol, XLogP of 9.35, 36 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S,4R,5S,6R)-2-[(2-aminoacetyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide is sourced from PubChem (CID 70296463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).