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-[5-[[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]amino]pentyl]acetamide

C55H52Cl6F4N14O10 — CID 156779007

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-[5-[[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]amino]pentyl]acetamide

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-[5-[[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]amino]pentyl]acetamide (PubChem CID 156779007) has the molecular formula C55H52Cl6F4N14O10 and a molecular weight of 1357.82 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-[5-[[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]amino]pentyl]acetamide.

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-[5-[[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]amino]pentyl]acetamide
• PubChem CID: 156779007
• Molecular Formula: C55H52Cl6F4N14O10
• Molecular Weight: 1357.82 g/mol
• Exact Mass: 1354.21
• 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-[5-[[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]amino]pentyl]acetamide
• SMILES: Cc1nc([C@H]2O[C@@H](CO)[C@@H](O)C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H]2OCC(=O)NCCCCCNC(=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/C55H52Cl6F4N14O10/c1-24-68-54(78(72-24)38-16-28(56)6-8-30(38)58)52-50(46(48(84)40(20-80)88-52)76-18-36(70-74-76)26-12-32(62)44(60)33(63)13-26)86-22-42(82)66-10-4-3-5-11-67-43(83)23-87-51-47(77-19-37(71-75-77)27-14-34(64)45(61)35(65)15-27)49(85)41(21-81)89-53(51)55-69-25(2)73-79(55)39-17-29(57)7-9-31(39)59/h6-9,12-19,40-41,46-53,80-81,84-85H,3-5,10-11,20-23H2,1-2H3,(H,66,82)(H,67,83)/t40-,41+,46+,47?,48+,49-,50-,51+,52-,53+/m1/s1
• InChIKey: DLZAYYJXHAESAK-YCNZHSDVSA-N
• XLogP: 7.40
• TPSA: 298.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.82
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	6
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-[5-[[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]amino]pentyl]acetamide?

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-[5-[[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]amino]pentyl]acetamide (CID 156779007) 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-[5-[[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]amino]pentyl]acetamide.

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-[5-[[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]amino]pentyl]acetamide?

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-[5-[[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]amino]pentyl]acetamide is Cc1nc([C@H]2O[C@@H](CO)[C@@H](O)C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H]2OCC(=O)NCCCCCNC(=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-[5-[[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]amino]pentyl]acetamide?

The InChIKey is DLZAYYJXHAESAK-YCNZHSDVSA-N. The full InChI is InChI=1S/C55H52Cl6F4N14O10/c1-24-68-54(78(72-24)38-16-28(56)6-8-30(38)58)52-50(46(48(84)40(20-80)88-52)76-18-36(70-74-76)26-12-32(62)44(60)33(63)13-26)86-22-42(82)66-10-4-3-5-11-67-43(83)23-87-51-47(77-19-37(71-75-77)27-14-34(64)45(61)35(65)15-27)49(85)41(21-81)89-53(51)55-69-25(2)73-79(55)39-17-29(57)7-9-31(39)59/h6-9,12-19,40-41,46-53,80-81,84-85H,3-5,10-11,20-23H2,1-2H3,(H,66,82)(H,67,83)/t40-,41+,46+,47?,48+,49-,50-,51+,52-,53+/m1/s1.

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-[5-[[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]amino]pentyl]acetamide?

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-[5-[[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]amino]pentyl]acetamide has a molecular weight of 1357.82 g/mol, XLogP of 7.40, 22 rotatable bonds, 6 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-[5-[[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]amino]pentyl]acetamide is sourced from PubChem (CID 156779007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).