(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C61H73FN8O25S3 — CID 146642978

IUPAC(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1OC(OC2C(OC3OC(CO)C(O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3OC(=O)c3ccccc3)CC(C(=O)NCCCc3cn(CCC(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C61H73FN8O25S3/c1-31-50(73)52(75)53(76)60(90-31)95-54-42(70-29-41(66-68-70)34-14-8-15-36(62)23-34)24-35(25-43(54)92-61-56(94-59(80)33-12-6-3-7-13-33)55(51(74)45(30-71)93-61)91-44(58(78)79)22-32-10-4-2-5-11-32)57(77)63-20-9-16-37-28-69(67-65-37)21-19-48(72)64-40-17-18-46(97(84,85)86)39-26-38(96(81,82)83)27-47(49(39)40)98(87,88)89/h3,6-8,12-15,17-18,23,26-29,31-32,35,42-45,50-56,60-61,71,73-76H,2,4-5,9-11,16,19-22,24-25,30H2,1H3,(H,63,77)(H,64,72)(H,78,79)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t31?,35?,42?,43?,44-,45?,50?,51?,52?,53?,54?,55?,56?,60?,61?/m0/s1
InChIKeyMDZACMCRPRLTFL-WSXVOJHNSA-N
MW1433.48 g/mol
LogP2.01
Rot. Bonds26

About (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 146642978) has the molecular formula C61H73FN8O25S3 and a molecular weight of 1433.48 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID146642978
Molecular FormulaC61H73FN8O25S3
Molecular Weight1433.48 g/mol
Exact Mass1432.38
IUPAC Name(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESCC1OC(OC2C(OC3OC(CO)C(O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3OC(=O)c3ccccc3)CC(C(=O)NCCCc3cn(CCC(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C61H73FN8O25S3/c1-31-50(73)52(75)53(76)60(90-31)95-54-42(70-29-41(66-68-70)34-14-8-15-36(62)23-34)24-35(25-43(54)92-61-56(94-59(80)33-12-6-3-7-13-33)55(51(74)45(30-71)93-61)91-44(58(78)79)22-32-10-4-2-5-11-32)57(77)63-20-9-16-37-28-69(67-65-37)21-19-48(72)64-40-17-18-46(97(84,85)86)39-26-38(96(81,82)83)27-47(49(39)40)98(87,88)89/h3,6-8,12-15,17-18,23,26-29,31-32,35,42-45,50-56,60-61,71,73-76H,2,4-5,9-11,16,19-22,24-25,30H2,1H3,(H,63,77)(H,64,72)(H,78,79)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t31?,35?,42?,43?,44-,45?,50?,51?,52?,53?,54?,55?,56?,60?,61?/m0/s1
InChIKeyMDZACMCRPRLTFL-WSXVOJHNSA-N
XLogP2.01
TPSA493.63 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.48
LogP ≤ 52.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 146642978) is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CC1OC(OC2C(OC3OC(CO)C(O)C(O[C@@H](CC4CCCCC4)C(=O)O)C3OC(=O)c3ccccc3)CC(C(=O)NCCCc3cn(CCC(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O.
What is the InChIKey of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is MDZACMCRPRLTFL-WSXVOJHNSA-N. The full InChI is InChI=1S/C61H73FN8O25S3/c1-31-50(73)52(75)53(76)60(90-31)95-54-42(70-29-41(66-68-70)34-14-8-15-36(62)23-34)24-35(25-43(54)92-61-56(94-59(80)33-12-6-3-7-13-33)55(51(74)45(30-71)93-61)91-44(58(78)79)22-32-10-4-2-5-11-32)57(77)63-20-9-16-37-28-69(67-65-37)21-19-48(72)64-40-17-18-46(97(84,85)86)39-26-38(96(81,82)83)27-47(49(39)40)98(87,88)89/h3,6-8,12-15,17-18,23,26-29,31-32,35,42-45,50-56,60-61,71,73-76H,2,4-5,9-11,16,19-22,24-25,30H2,1H3,(H,63,77)(H,64,72)(H,78,79)(H,81,82,83)(H,84,85,86)(H,87,88,89)/t31?,35?,42?,43?,44-,45?,50?,51?,52?,53?,54?,55?,56?,60?,61?/m0/s1.
What are the key properties of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1433.48 g/mol, XLogP of 2.01, 26 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[3-oxo-3-[(4,6,8-trisulfonaphthalen-1-yl)amino]propyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 146642978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).