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

C39H69N3O6 — CID 56623809

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (PubChem CID 56623809) has the molecular formula C39H69N3O6 and a molecular weight of 676.00 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• PubChem CID: 56623809
• Molecular Formula: C39H69N3O6
• Molecular Weight: 676.00 g/mol
• Exact Mass: 675.52
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide
• SMILES: CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C39H69N3O6/c1-3-5-7-9-11-13-15-17-19-24-28-42(34(44)27-23-18-16-14-12-10-8-6-4-2)39-35(37(46)36(45)33(30-43)48-39)41-38(47)32(40)29-31-25-21-20-22-26-31/h20-22,25-26,32-33,35-37,39,43,45-46H,3-19,23-24,27-30,40H2,1-2H3,(H,41,47)/t32-,33+,35+,36+,37+,39+/m0/s1
• InChIKey: UENVWXBQKHQCKB-WZRIEKPNSA-N
• XLogP: 6.15
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide (CID 56623809) is N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide.

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

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide is CCCCCCCCCCCCN(C(=O)CCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@@H](N)Cc1ccccc1.

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

The InChIKey is UENVWXBQKHQCKB-WZRIEKPNSA-N. The full InChI is InChI=1S/C39H69N3O6/c1-3-5-7-9-11-13-15-17-19-24-28-42(34(44)27-23-18-16-14-12-10-8-6-4-2)39-35(37(46)36(45)33(30-43)48-39)41-38(47)32(40)29-31-25-21-20-22-26-31/h20-22,25-26,32-33,35-37,39,43,45-46H,3-19,23-24,27-30,40H2,1-2H3,(H,41,47)/t32-,33+,35+,36+,37+,39+/m0/s1.

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

N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide has a molecular weight of 676.00 g/mol, XLogP of 6.15, 27 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyldodecanamide is sourced from PubChem (CID 56623809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).