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

C68H82FN7O28S3 — CID 90253083

IUPAC(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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)NCCNC(=O)COCCOCC(=O)Nc3cccc(CNc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)c3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C68H82FN7O28S3/c1-36-57(80)59(82)60(83)67(99-36)104-61-49(76-32-48(74-75-76)40-15-9-16-43(69)24-40)27-42(28-50(61)101-68-63(103-66(87)39-13-6-3-7-14-39)62(58(81)52(33-77)102-68)100-51(65(85)86)23-37-10-4-2-5-11-37)64(84)71-19-18-70-54(78)34-97-20-21-98-35-55(79)73-44-17-8-12-38(22-44)31-72-47-29-45(105(88,89)90)25-41-26-46(106(91,92)93)30-53(56(41)47)107(94,95)96/h3,6-9,12-17,22,24-26,29-30,32,36-37,42,49-52,57-63,67-68,72,77,80-83H,2,4-5,10-11,18-21,23,27-28,31,33-35H2,1H3,(H,70,78)(H,71,84)(H,73,79)(H,85,86)(H,88,89,90)(H,91,92,93)(H,94,95,96)/t36?,42?,49?,50?,51-,52?,57?,58?,59?,60?,61?,62?,63?,67?,68?/m0/s1
InChIKeyVZLZAXIYHUYNFR-LRZSEAAKSA-N
MW1560.62 g/mol
LogP2.16
Rot. Bonds32

About (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 90253083) has the molecular formula C68H82FN7O28S3 and a molecular weight of 1560.62 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID90253083
Molecular FormulaC68H82FN7O28S3
Molecular Weight1560.62 g/mol
Exact Mass1559.44
IUPAC Name(2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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)NCCNC(=O)COCCOCC(=O)Nc3cccc(CNc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)c3)CC2n2cc(-c3cccc(F)c3)nn2)C(O)C(O)C1O
InChIInChI=1S/C68H82FN7O28S3/c1-36-57(80)59(82)60(83)67(99-36)104-61-49(76-32-48(74-75-76)40-15-9-16-43(69)24-40)27-42(28-50(61)101-68-63(103-66(87)39-13-6-3-7-14-39)62(58(81)52(33-77)102-68)100-51(65(85)86)23-37-10-4-2-5-11-37)64(84)71-19-18-70-54(78)34-97-20-21-98-35-55(79)73-44-17-8-12-38(22-44)31-72-47-29-45(105(88,89)90)25-41-26-46(106(91,92)93)30-53(56(41)47)107(94,95)96/h3,6-9,12-17,22,24-26,29-30,32,36-37,42,49-52,57-63,67-68,72,77,80-83H,2,4-5,10-11,18-21,23,27-28,31,33-35H2,1H3,(H,70,78)(H,71,84)(H,73,79)(H,85,86)(H,88,89,90)(H,91,92,93)(H,94,95,96)/t36?,42?,49?,50?,51-,52?,57?,58?,59?,60?,61?,62?,63?,67?,68?/m0/s1
InChIKeyVZLZAXIYHUYNFR-LRZSEAAKSA-N
XLogP2.16
TPSA522.51 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001560.62
LogP ≤ 52.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 90253083) is (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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)NCCNC(=O)COCCOCC(=O)Nc3cccc(CNc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)c3)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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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 VZLZAXIYHUYNFR-LRZSEAAKSA-N. The full InChI is InChI=1S/C68H82FN7O28S3/c1-36-57(80)59(82)60(83)67(99-36)104-61-49(76-32-48(74-75-76)40-15-9-16-43(69)24-40)27-42(28-50(61)101-68-63(103-66(87)39-13-6-3-7-14-39)62(58(81)52(33-77)102-68)100-51(65(85)86)23-37-10-4-2-5-11-37)64(84)71-19-18-70-54(78)34-97-20-21-98-35-55(79)73-44-17-8-12-38(22-44)31-72-47-29-45(105(88,89)90)25-41-26-46(106(91,92)93)30-53(56(41)47)107(94,95)96/h3,6-9,12-17,22,24-26,29-30,32,36-37,42,49-52,57-63,67-68,72,77,80-83H,2,4-5,10-11,18-21,23,27-28,31,33-35H2,1H3,(H,70,78)(H,71,84)(H,73,79)(H,85,86)(H,88,89,90)(H,91,92,93)(H,94,95,96)/t36?,42?,49?,50?,51-,52?,57?,58?,59?,60?,61?,62?,63?,67?,68?/m0/s1.
What are the key properties of (2S)-2-[3-benzoyloxy-2-[3-[4-(3-fluorophenyl)triazol-1-yl]-5-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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 1560.62 g/mol, XLogP of 2.16, 32 rotatable bonds, 13 hydrogen bond donors, and 28 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-[2-[[2-[2-[2-oxo-2-[3-[[(3,6,8-trisulfonaphthalen-1-yl)amino]methyl]anilino]ethoxy]ethoxy]acetyl]amino]ethylcarbamoyl]-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 90253083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).