(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid

C49H60F5N5O17S — CID 164575028

IUPAC(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H](O)[C@H](O)[C@H]1O[C@](SCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H](O)[C@@H]1NC(=O)CO
InChIInChI=1S/C49H60F5N5O17S/c50-39-40(51)42(53)46(43(54)41(39)52)75-38(65)10-12-69-14-16-71-18-19-72-17-15-70-13-11-59-27-33(57-58-59)29-74-21-20-73-22-23-77-49(48(67)68)25-34(61)44(56-37(64)28-60)47(76-49)45(66)35(62)26-55-36(63)24-30-6-8-32(9-7-30)31-4-2-1-3-5-31/h1-9,27,34-35,44-45,47,60-62,66H,10-26,28-29H2,(H,55,63)(H,56,64)(H,67,68)/t34-,35+,44+,45+,47+,49-/m1/s1
InChIKeyPUYKYDKXXLZKSY-NKVONSJQSA-N
MW1118.09 g/mol
LogP1.46
Rot. Bonds35

About (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid

(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid (PubChem CID 164575028) has the molecular formula C49H60F5N5O17S and a molecular weight of 1118.09 g/mol. Its IUPAC name is (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid
PubChem CID164575028
Molecular FormulaC49H60F5N5O17S
Molecular Weight1118.09 g/mol
Exact Mass1117.36
IUPAC Name(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H](O)[C@H](O)[C@H]1O[C@](SCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H](O)[C@@H]1NC(=O)CO
InChIInChI=1S/C49H60F5N5O17S/c50-39-40(51)42(53)46(43(54)41(39)52)75-38(65)10-12-69-14-16-71-18-19-72-17-15-70-13-11-59-27-33(57-58-59)29-74-21-20-73-22-23-77-49(48(67)68)25-34(61)44(56-37(64)28-60)47(76-49)45(66)35(62)26-55-36(63)24-30-6-8-32(9-7-30)31-4-2-1-3-5-31/h1-9,27,34-35,44-45,47,60-62,66H,10-26,28-29H2,(H,55,63)(H,56,64)(H,67,68)/t34-,35+,44+,45+,47+,49-/m1/s1
InChIKeyPUYKYDKXXLZKSY-NKVONSJQSA-N
XLogP1.46
TPSA298.04 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.09
LogP ≤ 51.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid (CID 164575028) is (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid is O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H](O)[C@H](O)[C@H]1O[C@](SCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)nn2)(C(=O)O)C[C@@H](O)[C@@H]1NC(=O)CO.
What is the InChIKey of (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid?
The InChIKey is PUYKYDKXXLZKSY-NKVONSJQSA-N. The full InChI is InChI=1S/C49H60F5N5O17S/c50-39-40(51)42(53)46(43(54)41(39)52)75-38(65)10-12-69-14-16-71-18-19-72-17-15-70-13-11-59-27-33(57-58-59)29-74-21-20-73-22-23-77-49(48(67)68)25-34(61)44(56-37(64)28-60)47(76-49)45(66)35(62)26-55-36(63)24-30-6-8-32(9-7-30)31-4-2-1-3-5-31/h1-9,27,34-35,44-45,47,60-62,66H,10-26,28-29H2,(H,55,63)(H,56,64)(H,67,68)/t34-,35+,44+,45+,47+,49-/m1/s1.
What are the key properties of (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid?
(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid has a molecular weight of 1118.09 g/mol, XLogP of 1.46, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid is sourced from PubChem (CID 164575028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).