(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C64H77N7O31S3 — CID 89398598

IUPAC(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESO=C(COCCOCC(=O)Nc1cccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)NCCNC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C(OC2OC=C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C64H77N7O31S3/c72-28-46-53(78)56(98-45(60(82)83)19-32-8-3-1-4-9-32)57(101-61(84)34-11-5-2-6-12-34)63(100-46)99-44-23-36(22-41(69-59(81)42-26-48(74)71-64(85)70-42)55(44)102-62-54(79)52(77)43(73)29-97-62)58(80)66-15-14-65-49(75)30-95-16-17-96-31-50(76)68-37-13-7-10-33(18-37)27-67-40-24-38(103(86,87)88)20-35-21-39(104(89,90)91)25-47(51(35)40)105(92,93)94/h2,5-7,10-13,18,20-21,24-26,29,32,36,41,44-46,52-57,62-63,67,72-73,77-79H,1,3-4,8-9,14-17,19,22-23,27-28,30-31H2,(H,65,75)(H,66,80)(H,68,76)(H,69,81)(H,82,83)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,85)/t36?,41?,44?,45-,46?,52?,53?,54?,55?,56?,57?,62?,63?/m0/s1
InChIKeyMOMDZJYNDRGCPZ-QPCZKYKDSA-N
MW1536.54 g/mol
LogP-0.66
Rot. Bonds32

About (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 89398598) has the molecular formula C64H77N7O31S3 and a molecular weight of 1536.54 g/mol. Its IUPAC name is (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID89398598
Molecular FormulaC64H77N7O31S3
Molecular Weight1536.54 g/mol
Exact Mass1535.38
IUPAC Name(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESO=C(COCCOCC(=O)Nc1cccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)NCCNC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C(OC2OC=C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C64H77N7O31S3/c72-28-46-53(78)56(98-45(60(82)83)19-32-8-3-1-4-9-32)57(101-61(84)34-11-5-2-6-12-34)63(100-46)99-44-23-36(22-41(69-59(81)42-26-48(74)71-64(85)70-42)55(44)102-62-54(79)52(77)43(73)29-97-62)58(80)66-15-14-65-49(75)30-95-16-17-96-31-50(76)68-37-13-7-10-33(18-37)27-67-40-24-38(103(86,87)88)20-35-21-39(104(89,90)91)25-47(51(35)40)105(92,93)94/h2,5-7,10-13,18,20-21,24-26,29,32,36,41,44-46,52-57,62-63,67,72-73,77-79H,1,3-4,8-9,14-17,19,22-23,27-28,30-31H2,(H,65,75)(H,66,80)(H,68,76)(H,69,81)(H,82,83)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,85)/t36?,41?,44?,45-,46?,52?,53?,54?,55?,56?,57?,62?,63?/m0/s1
InChIKeyMOMDZJYNDRGCPZ-QPCZKYKDSA-N
XLogP-0.66
TPSA586.62 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.54
LogP ≤ 5-0.66
H-Bond Donors ≤ 516
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-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]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-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 89398598) is (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is O=C(COCCOCC(=O)Nc1cccc(CNc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)NCCNC(=O)C1CC(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)C(OC2OC=C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is MOMDZJYNDRGCPZ-QPCZKYKDSA-N. The full InChI is InChI=1S/C64H77N7O31S3/c72-28-46-53(78)56(98-45(60(82)83)19-32-8-3-1-4-9-32)57(101-61(84)34-11-5-2-6-12-34)63(100-46)99-44-23-36(22-41(69-59(81)42-26-48(74)71-64(85)70-42)55(44)102-62-54(79)52(77)43(73)29-97-62)58(80)66-15-14-65-49(75)30-95-16-17-96-31-50(76)68-37-13-7-10-33(18-37)27-67-40-24-38(103(86,87)88)20-35-21-39(104(89,90)91)25-47(51(35)40)105(92,93)94/h2,5-7,10-13,18,20-21,24-26,29,32,36,41,44-46,52-57,62-63,67,72-73,77-79H,1,3-4,8-9,14-17,19,22-23,27-28,30-31H2,(H,65,75)(H,66,80)(H,68,76)(H,69,81)(H,82,83)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,70,71,74,85)/t36?,41?,44?,45-,46?,52?,53?,54?,55?,56?,57?,62?,63?/m0/s1.
What are the key properties of (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1536.54 g/mol, XLogP of -0.66, 32 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzoyloxy-2-[3-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-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-3,4-dihydro-2H-pyran-2-yl)oxy]cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 89398598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).