(2S)-2-[3-benzoyloxy-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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C62H75FN8O25S3 — CID 146642976

IUPAC(2S)-2-[3-benzoyloxy-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)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(CCCC(=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/C62H75FN8O25S3/c1-32-51(74)53(76)54(77)61(91-32)96-55-44(71-30-43(67-69-71)35-15-8-16-38(63)22-35)25-37(26-45(55)93-62-57(95-60(81)34-13-6-3-7-14-34)56(52(75)47(31-72)94-62)92-46(59(79)80)21-33-11-4-2-5-12-33)58(78)64-19-9-17-39-29-70(68-66-39)20-10-18-49(73)65-42-27-40(97(82,83)84)23-36-24-41(98(85,86)87)28-48(50(36)42)99(88,89)90/h3,6-8,13-16,22-24,27-30,32-33,37,44-47,51-57,61-62,72,74-77H,2,4-5,9-12,17-21,25-26,31H2,1H3,(H,64,78)(H,65,73)(H,79,80)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t32?,37?,44?,45?,46-,47?,51?,52?,53?,54?,55?,56?,57?,61?,62?/m0/s1
InChIKeyYOYMFJCPIJFDEW-MSQQQUNDSA-N
MW1447.51 g/mol
LogP2.40
Rot. Bonds27

About (2S)-2-[3-benzoyloxy-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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[3-benzoyloxy-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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 146642976) has the molecular formula C62H75FN8O25S3 and a molecular weight of 1447.51 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-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)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-[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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID146642976
Molecular FormulaC62H75FN8O25S3
Molecular Weight1447.51 g/mol
Exact Mass1446.40
IUPAC Name(2S)-2-[3-benzoyloxy-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)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(CCCC(=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/C62H75FN8O25S3/c1-32-51(74)53(76)54(77)61(91-32)96-55-44(71-30-43(67-69-71)35-15-8-16-38(63)22-35)25-37(26-45(55)93-62-57(95-60(81)34-13-6-3-7-14-34)56(52(75)47(31-72)94-62)92-46(59(79)80)21-33-11-4-2-5-12-33)58(78)64-19-9-17-39-29-70(68-66-39)20-10-18-49(73)65-42-27-40(97(82,83)84)23-36-24-41(98(85,86)87)28-48(50(36)42)99(88,89)90/h3,6-8,13-16,22-24,27-30,32-33,37,44-47,51-57,61-62,72,74-77H,2,4-5,9-12,17-21,25-26,31H2,1H3,(H,64,78)(H,65,73)(H,79,80)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t32?,37?,44?,45?,46-,47?,51?,52?,53?,54?,55?,56?,57?,61?,62?/m0/s1
InChIKeyYOYMFJCPIJFDEW-MSQQQUNDSA-N
XLogP2.40
TPSA493.63 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.51
LogP ≤ 52.40
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-[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)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-[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)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-[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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 146642976) is (2S)-2-[3-benzoyloxy-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)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-[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)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-[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)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(CCCC(=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-[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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is YOYMFJCPIJFDEW-MSQQQUNDSA-N. The full InChI is InChI=1S/C62H75FN8O25S3/c1-32-51(74)53(76)54(77)61(91-32)96-55-44(71-30-43(67-69-71)35-15-8-16-38(63)22-35)25-37(26-45(55)93-62-57(95-60(81)34-13-6-3-7-14-34)56(52(75)47(31-72)94-62)92-46(59(79)80)21-33-11-4-2-5-12-33)58(78)64-19-9-17-39-29-70(68-66-39)20-10-18-49(73)65-42-27-40(97(82,83)84)23-36-24-41(98(85,86)87)28-48(50(36)42)99(88,89)90/h3,6-8,13-16,22-24,27-30,32-33,37,44-47,51-57,61-62,72,74-77H,2,4-5,9-12,17-21,25-26,31H2,1H3,(H,64,78)(H,65,73)(H,79,80)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t32?,37?,44?,45?,46-,47?,51?,52?,53?,54?,55?,56?,57?,61?,62?/m0/s1.
What are the key properties of (2S)-2-[3-benzoyloxy-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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[3-benzoyloxy-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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1447.51 g/mol, XLogP of 2.40, 27 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-[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)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 146642976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).