(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

C58H72FN7O19 — CID 163800364

IUPAC(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1O[C@@H](OC2C(n3cc(-c4ccccc4)nn3)CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(F)c5)nn4)C3O)C[C@H]2O[C@@H]2OC[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C58H72FN7O19/c1-30-45(69)48(72)49(73)57(80-30)85-50-39(65-26-37(61-63-65)32-14-7-3-8-15-32)24-35(53(74)60-20-21-78-56-47(71)44(46(70)43(28-67)83-56)66-27-38(62-64-66)34-18-11-19-36(59)23-34)25-41(50)82-58-52(84-55(77)33-16-9-4-10-17-33)51(40(68)29-79-58)81-42(54(75)76)22-31-12-5-2-6-13-31/h3-4,7-11,14-19,23,26-27,30-31,35,39-52,56-58,67-73H,2,5-6,12-13,20-22,24-25,28-29H2,1H3,(H,60,74)(H,75,76)/t30?,35?,39?,40-,41+,42-,43?,44?,45+,46+,47?,48?,49?,50?,51?,52?,56-,57-,58-/m0/s1
InChIKeyNEKIKZFLUGQHOG-ZOTBMRSLSA-N
MW1190.24 g/mol
LogP1.46
Rot. Bonds21

About (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 163800364) has the molecular formula C58H72FN7O19 and a molecular weight of 1190.24 g/mol. Its IUPAC name is (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID163800364
Molecular FormulaC58H72FN7O19
Molecular Weight1190.24 g/mol
Exact Mass1189.49
IUPAC Name(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1O[C@@H](OC2C(n3cc(-c4ccccc4)nn3)CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(F)c5)nn4)C3O)C[C@H]2O[C@@H]2OC[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)C(O)[C@@H]1O
InChIInChI=1S/C58H72FN7O19/c1-30-45(69)48(72)49(73)57(80-30)85-50-39(65-26-37(61-63-65)32-14-7-3-8-15-32)24-35(53(74)60-20-21-78-56-47(71)44(46(70)43(28-67)83-56)66-27-38(62-64-66)34-18-11-19-36(59)23-34)25-41(50)82-58-52(84-55(77)33-16-9-4-10-17-33)51(40(68)29-79-58)81-42(54(75)76)22-31-12-5-2-6-13-31/h3-4,7-11,14-19,23,26-27,30-31,35,39-52,56-58,67-73H,2,5-6,12-13,20-22,24-25,28-29H2,1H3,(H,60,74)(H,75,76)/t30?,35?,39?,40-,41+,42-,43?,44?,45+,46+,47?,48?,49?,50?,51?,52?,56-,57-,58-/m0/s1
InChIKeyNEKIKZFLUGQHOG-ZOTBMRSLSA-N
XLogP1.46
TPSA360.34 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001190.24
LogP ≤ 51.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 163800364) is (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1O[C@@H](OC2C(n3cc(-c4ccccc4)nn3)CC(C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(n4cc(-c5cccc(F)c5)nn4)C3O)C[C@H]2O[C@@H]2OC[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C(O)C(O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is NEKIKZFLUGQHOG-ZOTBMRSLSA-N. The full InChI is InChI=1S/C58H72FN7O19/c1-30-45(69)48(72)49(73)57(80-30)85-50-39(65-26-37(61-63-65)32-14-7-3-8-15-32)24-35(53(74)60-20-21-78-56-47(71)44(46(70)43(28-67)83-56)66-27-38(62-64-66)34-18-11-19-36(59)23-34)25-41(50)82-58-52(84-55(77)33-16-9-4-10-17-33)51(40(68)29-79-58)81-42(54(75)76)22-31-12-5-2-6-13-31/h3-4,7-11,14-19,23,26-27,30-31,35,39-52,56-58,67-73H,2,5-6,12-13,20-22,24-25,28-29H2,1H3,(H,60,74)(H,75,76)/t30?,35?,39?,40-,41+,42-,43?,44?,45+,46+,47?,48?,49?,50?,51?,52?,56-,57-,58-/m0/s1.
What are the key properties of (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1190.24 g/mol, XLogP of 1.46, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5S)-3-benzoyloxy-2-[(1R)-5-[2-[(2S,5S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]-3-(4-phenyltriazol-1-yl)-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 163800364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).