2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone

C83H55N5O20 — CID 159398126

IUPAC2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCNC(=O)c1cc(C(=O)O)c(C(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(C(=O)O)c(C(=O)Cc5ccc(C)cc5)c4)ccc3C(=O)O)cc2)cc1C(=O)O.Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C6C(=O)c7cc8c(cc7C6=O)C(=O)N(C)C8=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C42H32N2O12.C41H23N3O8/c1-21-3-5-22(6-4-21)15-35(45)29-17-24(9-13-27(29)39(49)50)25-10-14-28(40(51)52)31(18-25)38(48)44-26-11-7-23(8-12-26)16-36(46)30-19-34(42(55)56)32(37(47)43-2)20-33(30)41(53)54;1-19-3-9-23(10-4-19)43-38(49)25-13-7-21(15-29(25)40(43)51)22-8-14-26-30(16-22)41(52)44(39(26)50)24-11-5-20(6-12-24)33-34(45)27-17-31-32(18-28(27)35(33)46)37(48)42(2)36(31)47/h3-14,17-20H,15-16H2,1-2H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);3-18,33H,1-2H3
InChIKeyLMZLNDDJWFLKHP-UHFFFAOYSA-N
MW1442.37 g/mol
LogP11.57
Rot. Bonds18

About 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone

2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone (PubChem CID 159398126) has the molecular formula C83H55N5O20 and a molecular weight of 1442.37 g/mol. Its IUPAC name is 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone
PubChem CID159398126
Molecular FormulaC83H55N5O20
Molecular Weight1442.37 g/mol
Exact Mass1441.34
IUPAC Name2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone
SMILESCNC(=O)c1cc(C(=O)O)c(C(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(C(=O)O)c(C(=O)Cc5ccc(C)cc5)c4)ccc3C(=O)O)cc2)cc1C(=O)O.Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C6C(=O)c7cc8c(cc7C6=O)C(=O)N(C)C8=O)cc4)C5=O)cc3C2=O)cc1
InChIInChI=1S/C42H32N2O12.C41H23N3O8/c1-21-3-5-22(6-4-21)15-35(45)29-17-24(9-13-27(29)39(49)50)25-10-14-28(40(51)52)31(18-25)38(48)44-26-11-7-23(8-12-26)16-36(46)30-19-34(42(55)56)32(37(47)43-2)20-33(30)41(53)54;1-19-3-9-23(10-4-19)43-38(49)25-13-7-21(15-29(25)40(43)51)22-8-14-26-30(16-22)41(52)44(39(26)50)24-11-5-20(6-12-24)33-34(45)27-17-31-32(18-28(27)35(33)46)37(48)42(2)36(31)47/h3-14,17-20H,15-16H2,1-2H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);3-18,33H,1-2H3
InChIKeyLMZLNDDJWFLKHP-UHFFFAOYSA-N
XLogP11.57
TPSA387.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001442.37
LogP ≤ 511.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone (CID 159398126) is 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone is CNC(=O)c1cc(C(=O)O)c(C(=O)Cc2ccc(NC(=O)c3cc(-c4ccc(C(=O)O)c(C(=O)Cc5ccc(C)cc5)c4)ccc3C(=O)O)cc2)cc1C(=O)O.Cc1ccc(N2C(=O)c3ccc(-c4ccc5c(c4)C(=O)N(c4ccc(C6C(=O)c7cc8c(cc7C6=O)C(=O)N(C)C8=O)cc4)C5=O)cc3C2=O)cc1.
What is the InChIKey of 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
The InChIKey is LMZLNDDJWFLKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O12.C41H23N3O8/c1-21-3-5-22(6-4-21)15-35(45)29-17-24(9-13-27(29)39(49)50)25-10-14-28(40(51)52)31(18-25)38(48)44-26-11-7-23(8-12-26)16-36(46)30-19-34(42(55)56)32(37(47)43-2)20-33(30)41(53)54;1-19-3-9-23(10-4-19)43-38(49)25-13-7-21(15-29(25)40(43)51)22-8-14-26-30(16-22)41(52)44(39(26)50)24-11-5-20(6-12-24)33-34(45)27-17-31-32(18-28(27)35(33)46)37(48)42(2)36(31)47/h3-14,17-20H,15-16H2,1-2H3,(H,43,47)(H,44,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);3-18,33H,1-2H3.
What are the key properties of 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone?
2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone has a molecular weight of 1442.37 g/mol, XLogP of 11.57, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-carboxy-5-[4-carboxy-3-[2-(4-methylphenyl)acetyl]phenyl]benzoyl]amino]phenyl]acetyl]-5-(methylcarbamoyl)terephthalic acid;2-methyl-6-[4-[5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]phenyl]cyclopenta[f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 159398126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).