N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide

C63H103NO4 — CID 10373645

About N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide

N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide (PubChem CID 10373645) has the molecular formula C63H103NO4 and a molecular weight of 938.52 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
• PubChem CID: 10373645
• Molecular Formula: C63H103NO4
• Molecular Weight: 938.52 g/mol
• Exact Mass: 937.79
• IUPAC Name: N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1
• InChI: InChI=1S/C63H103NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-44-52-62(65)64-60(56-66-53-57-45-37-34-38-46-57)63(68-55-59-49-41-36-42-50-59)61(67-54-58-47-39-35-40-48-58)51-43-32-30-28-26-16-14-12-10-8-6-4-2/h34-42,45-50,60-61,63H,3-33,43-44,51-56H2,1-2H3,(H,64,65)/t60-,61+,63-/m0/s1
• InChIKey: ALYBXOWZMTZHHD-BRFBNMTESA-N
• XLogP: 18.55
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 48
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.52
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide?

The IUPAC name of N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide (CID 10373645) is N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide?

The canonical SMILES for N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CCCCCCCCCCCCCC)OCc1ccccc1.

What is the InChIKey of N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide?

The InChIKey is ALYBXOWZMTZHHD-BRFBNMTESA-N. The full InChI is InChI=1S/C63H103NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-44-52-62(65)64-60(56-66-53-57-45-37-34-38-46-57)63(68-55-59-49-41-36-42-50-59)61(67-54-58-47-39-35-40-48-58)51-43-32-30-28-26-16-14-12-10-8-6-4-2/h34-42,45-50,60-61,63H,3-33,43-44,51-56H2,1-2H3,(H,64,65)/t60-,61+,63-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide?

N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide has a molecular weight of 938.52 g/mol, XLogP of 18.55, 48 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide is sourced from PubChem (CID 10373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).