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

C46H88N4O7 — CID 70296301

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

(Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (PubChem CID 70296301) has the molecular formula C46H88N4O7 and a molecular weight of 809.23 g/mol. Its IUPAC name is (Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]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-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide
• PubChem CID: 70296301
• Molecular Formula: C46H88N4O7
• Molecular Weight: 809.23 g/mol
• Exact Mass: 808.67
• IUPAC Name: (Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]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)CNC(=O)CN)C[C@@H](O)[C@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C46H88N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(44(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46(49-43(54)38-48-42(53)37-47)36-40(52)45(56)41(39-51)57-46/h18,20,40-41,45,51-52,56H,3-17,19,21-39,47H2,1-2H3,(H,48,53)(H,49,54)/b20-18-/t40-,41-,45+,46+/m1/s1
• InChIKey: CFTDHBZCRGZLDD-CIHIWQFQSA-N
• XLogP: 8.46
• TPSA: 174.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.23
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(2-aminoacetyl)amino]acetyl]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-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide (CID 70296301) is (Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]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-[(2-aminoacetyl)amino]acetyl]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-[(2-aminoacetyl)amino]acetyl]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)CNC(=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-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide?

The InChIKey is CFTDHBZCRGZLDD-CIHIWQFQSA-N. The full InChI is InChI=1S/C46H88N4O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(44(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46(49-43(54)38-48-42(53)37-47)36-40(52)45(56)41(39-51)57-46/h18,20,40-41,45,51-52,56H,3-17,19,21-39,47H2,1-2H3,(H,48,53)(H,49,54)/b20-18-/t40-,41-,45+,46+/m1/s1.

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

(Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide has a molecular weight of 809.23 g/mol, XLogP of 8.46, 38 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S,4R,5S,6R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadec-9-enamide is sourced from PubChem (CID 70296301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).