2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide

C56H54Cl6F4N14O10 — CID 156779008

About 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide

2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide (PubChem CID 156779008) has the molecular formula C56H54Cl6F4N14O10 and a molecular weight of 1371.85 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide
• PubChem CID: 156779008
• Molecular Formula: C56H54Cl6F4N14O10
• Molecular Weight: 1371.85 g/mol
• Exact Mass: 1368.22
• IUPAC Name: 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide
• SMILES: Cc1nc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H]2OCC(=O)N(C)CCCCN(C)C(=O)CO[C@@H]2[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O[C@H]2c2nc(C)nn2-c2cc(Cl)ccc2Cl)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C56H54Cl6F4N14O10/c1-25-67-55(79(71-25)39-17-29(57)7-9-31(39)59)53-51(47(49(85)41(21-81)89-53)77-19-37(69-73-77)27-13-33(63)45(61)34(64)14-27)87-23-43(83)75(3)11-5-6-12-76(4)44(84)24-88-52-48(78-20-38(70-74-78)28-15-35(65)46(62)36(66)16-28)50(86)42(22-82)90-54(52)56-68-26(2)72-80(56)40-18-30(58)8-10-32(40)60/h7-10,13-20,41-42,47-54,81-82,85-86H,5-6,11-12,21-24H2,1-4H3/t41-,42+,47+,48-,49+,50-,51-,52+,53-,54+
• InChIKey: XXMYZPHRSINDTA-PIXVWIBUSA-N
• XLogP: 7.70
• TPSA: 281.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.85
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide?

The IUPAC name of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide (CID 156779008) is 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide.

What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide?

The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide is Cc1nc([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H]2OCC(=O)N(C)CCCCN(C)C(=O)CO[C@@H]2[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H](O)[C@@H](CO)O[C@H]2c2nc(C)nn2-c2cc(Cl)ccc2Cl)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide?

The InChIKey is XXMYZPHRSINDTA-PIXVWIBUSA-N. The full InChI is InChI=1S/C56H54Cl6F4N14O10/c1-25-67-55(79(71-25)39-17-29(57)7-9-31(39)59)53-51(47(49(85)41(21-81)89-53)77-19-37(69-73-77)27-13-33(63)45(61)34(64)14-27)87-23-43(83)75(3)11-5-6-12-76(4)44(84)24-88-52-48(78-20-38(70-74-78)28-15-35(65)46(62)36(66)16-28)50(86)42(22-82)90-54(52)56-68-26(2)72-80(56)40-18-30(58)8-10-32(40)60/h7-10,13-20,41-42,47-54,81-82,85-86H,5-6,11-12,21-24H2,1-4H3/t41-,42+,47+,48-,49+,50-,51-,52+,53-,54+.

What are the key properties of 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide?

2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide has a molecular weight of 1371.85 g/mol, XLogP of 7.70, 21 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[4-[[2-[(2R,3S,4R,5S,6S)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]-methylamino]butyl]-N-methylacetamide is sourced from PubChem (CID 156779008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).