(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid

C63H79FN8O25S3 — CID 146643260

IUPAC(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid
SMILESC=C/C=C\C=C(/C)C(=O)OC1C(OC2CC(C(=O)NCCCc3cn(CCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC(n3cc(-c4cccc(F)c4)nn3)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C63H79FN8O25S3/c1-4-5-7-13-33(2)61(82)96-58-57(93-47(60(80)81)22-35-14-8-6-9-15-35)53(76)48(32-73)95-63(58)94-46-27-38(26-45(56(46)97-62-55(78)54(77)52(75)34(3)92-62)72-31-44(68-70-72)36-16-10-17-39(64)23-36)59(79)65-20-11-18-40-30-71(69-67-40)21-12-19-50(74)66-43-28-41(98(83,84)85)24-37-25-42(99(86,87)88)29-49(51(37)43)100(89,90)91/h4-5,7,10,13,16-17,23-25,28-31,34-35,38,45-48,52-58,62-63,73,75-78H,1,6,8-9,11-12,14-15,18-22,26-27,32H2,2-3H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/b7-5-,33-13+/t34?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1
InChIKeyINIUGVLZSNFCJN-FAXREKJUSA-N
MW1463.55 g/mol
LogP2.77
Rot. Bonds29

About (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid (PubChem CID 146643260) has the molecular formula C63H79FN8O25S3 and a molecular weight of 1463.55 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid
PubChem CID146643260
Molecular FormulaC63H79FN8O25S3
Molecular Weight1463.55 g/mol
Exact Mass1462.43
IUPAC Name(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid
SMILESC=C/C=C\C=C(/C)C(=O)OC1C(OC2CC(C(=O)NCCCc3cn(CCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC(n3cc(-c4cccc(F)c4)nn3)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O[C@@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C63H79FN8O25S3/c1-4-5-7-13-33(2)61(82)96-58-57(93-47(60(80)81)22-35-14-8-6-9-15-35)53(76)48(32-73)95-63(58)94-46-27-38(26-45(56(46)97-62-55(78)54(77)52(75)34(3)92-62)72-31-44(68-70-72)36-16-10-17-39(64)23-36)59(79)65-20-11-18-40-30-71(69-67-40)21-12-19-50(74)66-43-28-41(98(83,84)85)24-37-25-42(99(86,87)88)29-49(51(37)43)100(89,90)91/h4-5,7,10,13,16-17,23-25,28-31,34-35,38,45-48,52-58,62-63,73,75-78H,1,6,8-9,11-12,14-15,18-22,26-27,32H2,2-3H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/b7-5-,33-13+/t34?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1
InChIKeyINIUGVLZSNFCJN-FAXREKJUSA-N
XLogP2.77
TPSA493.63 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.55
LogP ≤ 52.77
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid (CID 146643260) is (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid is C=C/C=C\C=C(/C)C(=O)OC1C(OC2CC(C(=O)NCCCc3cn(CCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC(n3cc(-c4cccc(F)c4)nn3)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O[C@@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid?
The InChIKey is INIUGVLZSNFCJN-FAXREKJUSA-N. The full InChI is InChI=1S/C63H79FN8O25S3/c1-4-5-7-13-33(2)61(82)96-58-57(93-47(60(80)81)22-35-14-8-6-9-15-35)53(76)48(32-73)95-63(58)94-46-27-38(26-45(56(46)97-62-55(78)54(77)52(75)34(3)92-62)72-31-44(68-70-72)36-16-10-17-39(64)23-36)59(79)65-20-11-18-40-30-71(69-67-40)21-12-19-50(74)66-43-28-41(98(83,84)85)24-37-25-42(99(86,87)88)29-49(51(37)43)100(89,90)91/h4-5,7,10,13,16-17,23-25,28-31,34-35,38,45-48,52-58,62-63,73,75-78H,1,6,8-9,11-12,14-15,18-22,26-27,32H2,2-3H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/b7-5-,33-13+/t34?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid?
(2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid has a molecular weight of 1463.55 g/mol, XLogP of 2.77, 29 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[4-oxo-4-[(3,6,8-trisulfonaphthalen-1-yl)amino]butyl]triazol-4-yl]propylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]oxyoxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 146643260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).