N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide

C45H89N3O7 — CID 18634043

About N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide (PubChem CID 18634043) has the molecular formula C45H89N3O7 and a molecular weight of 784.22 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
• PubChem CID: 18634043
• Molecular Formula: C45H89N3O7
• Molecular Weight: 784.22 g/mol
• Exact Mass: 783.67
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)CO
• InChI: InChI=1S/C45H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(45-41(47-44(54)38(46)36-49)43(53)42(52)39(37-50)55-45)40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,41-43,45,49-50,52-53H,3-37,46H2,1-2H3,(H,47,54)/t38-,39+,41+,42+,43+,45+/m0/s1
• InChIKey: VCEXBLSKCHQTMZ-LEBXPXNHSA-N
• XLogP: 8.58
• TPSA: 165.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.22
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide (CID 18634043) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide is CCCCCCCCCCCCCCCCCCN(C(=O)CCCCCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)CO.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide?

The InChIKey is VCEXBLSKCHQTMZ-LEBXPXNHSA-N. The full InChI is InChI=1S/C45H89N3O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-48(45-41(47-44(54)38(46)36-49)43(53)42(52)39(37-50)55-45)40(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,41-43,45,49-50,52-53H,3-37,46H2,1-2H3,(H,47,54)/t38-,39+,41+,42+,43+,45+/m0/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide?

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide has a molecular weight of 784.22 g/mol, XLogP of 8.58, 38 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-octadecyloctadecanamide is sourced from PubChem (CID 18634043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).