(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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

C63H77FN8O25S3 — CID 146643258

IUPAC(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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(CCCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C63H77FN8O25S3/c1-33-52(75)54(77)55(78)62(92-33)97-56-45(72-31-44(68-70-72)36-16-10-17-39(64)23-36)26-38(27-46(56)94-63-58(96-61(82)35-14-6-3-7-15-35)57(53(76)48(32-73)95-63)93-47(60(80)81)22-34-12-4-2-5-13-34)59(79)65-20-11-18-40-30-71(69-67-40)21-9-8-19-50(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/h3,6-7,10,14-17,23-25,28-31,33-34,38,45-48,52-58,62-63,73,75-78H,2,4-5,8-9,11-13,18-22,26-27,32H2,1H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t33?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1
InChIKeyKDTLBFHIVSGRDS-AOSDFRIFSA-N
MW1461.54 g/mol
LogP2.79
Rot. Bonds28

About (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 146643258) has the molecular formula C63H77FN8O25S3 and a molecular weight of 1461.54 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 CID146643258
Molecular FormulaC63H77FN8O25S3
Molecular Weight1461.54 g/mol
Exact Mass1460.41
IUPAC Name(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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(CCCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)nn3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C63H77FN8O25S3/c1-33-52(75)54(77)55(78)62(92-33)97-56-45(72-31-44(68-70-72)36-16-10-17-39(64)23-36)26-38(27-46(56)94-63-58(96-61(82)35-14-6-3-7-15-35)57(53(76)48(32-73)95-63)93-47(60(80)81)22-34-12-4-2-5-13-34)59(79)65-20-11-18-40-30-71(69-67-40)21-9-8-19-50(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/h3,6-7,10,14-17,23-25,28-31,33-34,38,45-48,52-58,62-63,73,75-78H,2,4-5,8-9,11-13,18-22,26-27,32H2,1H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t33?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1
InChIKeyKDTLBFHIVSGRDS-AOSDFRIFSA-N
XLogP2.79
TPSA493.63 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.54
LogP ≤ 52.79
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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 146643258) is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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(CCCCC(=O)Nc4cc(S(=O)(=O)O)cc5cc(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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 KDTLBFHIVSGRDS-AOSDFRIFSA-N. The full InChI is InChI=1S/C63H77FN8O25S3/c1-33-52(75)54(77)55(78)62(92-33)97-56-45(72-31-44(68-70-72)36-16-10-17-39(64)23-36)26-38(27-46(56)94-63-58(96-61(82)35-14-6-3-7-15-35)57(53(76)48(32-73)95-63)93-47(60(80)81)22-34-12-4-2-5-13-34)59(79)65-20-11-18-40-30-71(69-67-40)21-9-8-19-50(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/h3,6-7,10,14-17,23-25,28-31,33-34,38,45-48,52-58,62-63,73,75-78H,2,4-5,8-9,11-13,18-22,26-27,32H2,1H3,(H,65,79)(H,66,74)(H,80,81)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t33?,38?,45?,46?,47-,48?,52?,53?,54?,55?,56?,57?,58?,62?,63?/m0/s1.
What are the key properties of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[3-[1-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 1461.54 g/mol, XLogP of 2.79, 28 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-[5-oxo-5-[(3,6,8-trisulfonaphthalen-1-yl)amino]pentyl]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 146643258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).