N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide

C46H72N2O13S — CID 160629835

About N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide

N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide (PubChem CID 160629835) has the molecular formula C46H72N2O13S and a molecular weight of 893.15 g/mol. Its IUPAC name is N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
• PubChem CID: 160629835
• Molecular Formula: C46H72N2O13S
• Molecular Weight: 893.15 g/mol
• Exact Mass: 892.48
• IUPAC Name: N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide
• SMILES: CCCCCCCCCOCCOCCOCCOCCOCCSCCCO[C@]1(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C46H72N2O13S/c1-3-4-5-6-7-8-12-20-55-22-23-56-24-25-57-26-27-58-28-29-59-30-32-62-31-13-21-60-46(35-49)33-40(51)42(48-36(2)50)44(61-46)43(53)41(52)34-47-45(54)39-18-16-38(17-19-39)37-14-10-9-11-15-37/h9-11,14-19,35,40-44,51-53H,3-8,12-13,20-34H2,1-2H3,(H,47,54)(H,48,50)/t40-,41+,42+,43+,44+,46+/m0/s1
• InChIKey: NCQONAIXRFLPNA-AQMSVUBDSA-N
• XLogP: 4.33
• TPSA: 200.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.15
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The IUPAC name of N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide (CID 160629835) is N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The canonical SMILES for N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide is CCCCCCCCCOCCOCCOCCOCCOCCSCCCO[C@]1(C=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

The InChIKey is NCQONAIXRFLPNA-AQMSVUBDSA-N. The full InChI is InChI=1S/C46H72N2O13S/c1-3-4-5-6-7-8-12-20-55-22-23-56-24-25-57-26-27-58-28-29-59-30-32-62-31-13-21-60-46(35-49)33-40(51)42(48-36(2)50)44(61-46)43(53)41(52)34-47-45(54)39-18-16-38(17-19-39)37-14-10-9-11-15-37/h9-11,14-19,35,40-44,51-53H,3-8,12-13,20-34H2,1-2H3,(H,47,54)(H,48,50)/t40-,41+,42+,43+,44+,46+/m0/s1.

What are the key properties of N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide?

N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide has a molecular weight of 893.15 g/mol, XLogP of 4.33, 36 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3-[(2R,3R,4S,6R)-3-acetamido-6-formyl-4-hydroxy-6-[3-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]oxan-2-yl]-2,3-dihydroxypropyl]-4-phenylbenzamide is sourced from PubChem (CID 160629835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).