2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate

C99H77N3O31S3 — CID 158459228

IUPAC2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
SMILESCC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CSC(=O)C(CS)NC(C)=O)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.O=C(Oc1ccccc1C(=O)Oc1ccc(/C=C/c2cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)c2)cc1)c1ccccc1O
InChIInChI=1S/C56H36O15.C24H24N2O9S2.C19H17NO7S/c57-45-19-7-1-13-39(45)51(60)69-48-22-10-4-16-42(48)54(63)66-36-29-27-34(28-30-36)25-26-35-31-37(67-55(64)43-17-5-11-23-49(43)70-52(61)40-14-2-8-20-46(40)58)33-38(32-35)68-56(65)44-18-6-12-24-50(44)71-53(62)41-15-3-9-21-47(41)59;1-13(27)25-17(11-36)24(33)37-12-18(26-14(2)28)23(32)35-20-10-6-4-8-16(20)22(31)34-19-9-5-3-7-15(19)21(29)30;1-11(21)20-14(10-28)19(25)27-16-9-5-3-7-13(16)18(24)26-15-8-4-2-6-12(15)17(22)23/h1-33,57-59H;3-10,17-18,36H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);2-9,14,28H,10H2,1H3,(H,20,21)(H,22,23)/b26-25+;;
InChIKeyHEYPJZLUGCWWRD-LHPVOXLHSA-N
MW1900.90 g/mol
LogP13.94
Rot. Bonds32

About 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate

2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate (PubChem CID 158459228) has the molecular formula C99H77N3O31S3 and a molecular weight of 1900.90 g/mol. Its IUPAC name is 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
PubChem CID158459228
Molecular FormulaC99H77N3O31S3
Molecular Weight1900.90 g/mol
Exact Mass1899.37
IUPAC Name2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
SMILESCC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CSC(=O)C(CS)NC(C)=O)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.O=C(Oc1ccccc1C(=O)Oc1ccc(/C=C/c2cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)c2)cc1)c1ccccc1O
InChIInChI=1S/C56H36O15.C24H24N2O9S2.C19H17NO7S/c57-45-19-7-1-13-39(45)51(60)69-48-22-10-4-16-42(48)54(63)66-36-29-27-34(28-30-36)25-26-35-31-37(67-55(64)43-17-5-11-23-49(43)70-52(61)40-14-2-8-20-46(40)58)33-38(32-35)68-56(65)44-18-6-12-24-50(44)71-53(62)41-15-3-9-21-47(41)59;1-13(27)25-17(11-36)24(33)37-12-18(26-14(2)28)23(32)35-20-10-6-4-8-16(20)22(31)34-19-9-5-3-7-15(19)21(29)30;1-11(21)20-14(10-28)19(25)27-16-9-5-3-7-13(16)18(24)26-15-8-4-2-6-12(15)17(22)23/h1-33,57-59H;3-10,17-18,36H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);2-9,14,28H,10H2,1H3,(H,20,21)(H,22,23)/b26-25+;;
InChIKeyHEYPJZLUGCWWRD-LHPVOXLHSA-N
XLogP13.94
TPSA502.66 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001900.90
LogP ≤ 513.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate with MolForge

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Related Compounds

2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
CID 161295712
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
2-acetamido-3-sulfanylpropanoic acid;bis(2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoic acid);bis(tert-butyl N-methylcarbamate);bis(2-hydroxybenzoic acid);methanamine
CID 162107086
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
[4-[(Z)-prop-1-enyl]phenyl] 2-hydroxybenzoate
CID 70304294

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate?
The IUPAC name of 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate (CID 158459228) is 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate.
What is the SMILES notation for 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate?
The canonical SMILES for 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate is CC(=O)NC(CS)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.CC(=O)NC(CSC(=O)C(CS)NC(C)=O)C(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.O=C(Oc1ccccc1C(=O)Oc1ccc(/C=C/c2cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)cc(OC(=O)c3ccccc3OC(=O)c3ccccc3O)c2)cc1)c1ccccc1O.
What is the InChIKey of 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate?
The InChIKey is HEYPJZLUGCWWRD-LHPVOXLHSA-N. The full InChI is InChI=1S/C56H36O15.C24H24N2O9S2.C19H17NO7S/c57-45-19-7-1-13-39(45)51(60)69-48-22-10-4-16-42(48)54(63)66-36-29-27-34(28-30-36)25-26-35-31-37(67-55(64)43-17-5-11-23-49(43)70-52(61)40-14-2-8-20-46(40)58)33-38(32-35)68-56(65)44-18-6-12-24-50(44)71-53(62)41-15-3-9-21-47(41)59;1-13(27)25-17(11-36)24(33)37-12-18(26-14(2)28)23(32)35-20-10-6-4-8-16(20)22(31)34-19-9-5-3-7-15(19)21(29)30;1-11(21)20-14(10-28)19(25)27-16-9-5-3-7-13(16)18(24)26-15-8-4-2-6-12(15)17(22)23/h1-33,57-59H;3-10,17-18,36H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30);2-9,14,28H,10H2,1H3,(H,20,21)(H,22,23)/b26-25+;;.
What are the key properties of 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate?
2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate has a molecular weight of 1900.90 g/mol, XLogP of 13.94, 32 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate is sourced from PubChem (CID 158459228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).