benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

C46H65F3N2O23 — CID 171129357

About benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate

benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (PubChem CID 171129357) has the molecular formula C46H65F3N2O23 and a molecular weight of 1071.01 g/mol. Its IUPAC name is benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• PubChem CID: 171129357
• Molecular Formula: C46H65F3N2O23
• Molecular Weight: 1071.01 g/mol
• Exact Mass: 1070.39
• IUPAC Name: benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
• SMILES: O=C(OCc1ccccc1)N(CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)[C@H]3NC(=O)C(F)(F)F)[C@H]2O)[C@H](O)[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C46H65F3N2O23/c47-46(48,49)44(64)50-28-31(58)37(72-42-34(61)32(59)29(56)24(17-52)68-42)26(19-54)70-40(28)74-39-30(57)25(18-53)69-43(36(39)63)73-38-27(20-55)71-41(35(62)33(38)60)66-15-9-3-8-14-51(16-22-10-4-1-5-11-22)45(65)67-21-23-12-6-2-7-13-23/h1-2,4-7,10-13,24-43,52-63H,3,8-9,14-21H2,(H,50,64)/t24-,25-,26-,27-,28-,29+,30+,31?,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+/m1/s1
• InChIKey: PZEMXFHBEVZTOK-CQOKDUSWSA-N
• XLogP: -4.03
• TPSA: 375.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.01
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The IUPAC name of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate (CID 171129357) is benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate.

What is the SMILES notation for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The canonical SMILES for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is O=C(OCc1ccccc1)N(CCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)[C@H]3NC(=O)C(F)(F)F)[C@H]2O)[C@H](O)[C@H]1O)Cc1ccccc1.

What is the InChIKey of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

The InChIKey is PZEMXFHBEVZTOK-CQOKDUSWSA-N. The full InChI is InChI=1S/C46H65F3N2O23/c47-46(48,49)44(64)50-28-31(58)37(72-42-34(61)32(59)29(56)24(17-52)68-42)26(19-54)70-40(28)74-39-30(57)25(18-53)69-43(36(39)63)73-38-27(20-55)71-41(35(62)33(38)60)66-15-9-3-8-14-51(16-22-10-4-1-5-11-22)45(65)67-21-23-12-6-2-7-13-23/h1-2,4-7,10-13,24-43,52-63H,3,8-9,14-21H2,(H,50,64)/t24-,25-,26-,27-,28-,29+,30+,31?,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+/m1/s1.

What are the key properties of benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate?

benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate has a molecular weight of 1071.01 g/mol, XLogP of -4.03, 22 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-benzyl-N-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate is sourced from PubChem (CID 171129357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).