4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid

C94H90N8O20 — CID 161473902

IUPAC4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1.C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1
InChIInChI=1S/C48H48N4O10.C46H42N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3;1-25(23-28-8-16-33(51)17-9-28)39(52)24-29-6-10-31(11-7-29)45(58)50-22-4-5-38(50)44(57)47-32-14-12-30(13-15-32)42(55)48-36-20-18-34(40(53)26(36)2)43(56)49-37-21-19-35(46(59)60)41(54)27(37)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62);6-21,23,38,51,53-54H,4-5,22,24H2,1-3H3,(H,47,57)(H,48,55)(H,49,56)(H,59,60)/b27-24+;25-23+/t;38-/m.0/s1
InChIKeyWDLNHRYOKMZZBO-VKFCOQNDSA-N
MW1651.79 g/mol
LogP14.88
Rot. Bonds30

About 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid

4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid (PubChem CID 161473902) has the molecular formula C94H90N8O20 and a molecular weight of 1651.79 g/mol. Its IUPAC name is 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid
PubChem CID161473902
Molecular FormulaC94H90N8O20
Molecular Weight1651.79 g/mol
Exact Mass1650.63
IUPAC Name4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid
SMILESC/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1.C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1
InChIInChI=1S/C48H48N4O10.C46H42N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3;1-25(23-28-8-16-33(51)17-9-28)39(52)24-29-6-10-31(11-7-29)45(58)50-22-4-5-38(50)44(57)47-32-14-12-30(13-15-32)42(55)48-36-20-18-34(40(53)26(36)2)43(56)49-37-21-19-35(46(59)60)41(54)27(37)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62);6-21,23,38,51,53-54H,4-5,22,24H2,1-3H3,(H,47,57)(H,48,55)(H,49,56)(H,59,60)/b27-24+;25-23+/t;38-/m.0/s1
InChIKeyWDLNHRYOKMZZBO-VKFCOQNDSA-N
XLogP14.88
TPSA468.12 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001651.79
LogP ≤ 514.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[[4-[[2-(cyanomethyl)-4-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-N-(3-hydroxy-4-methylphenyl)benzamide
CID 158857717
4-[[4-[[4-[[2-(cyanomethyl)-4-oxo-4-[4-(2-oxo-2-pyridin-3-ylethyl)phenyl]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 157497998
4-[[4-[[4-[[4-[4-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]phenyl]-2-(cyanomethyl)-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 158924942
N-(4-acetyl-3-hydroxy-2-methylphenyl)-4-[[4-[[2-(cyanomethyl)-4-[4-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]phenyl]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzamide
CID 159347288
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243
1-benzoyl-N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 136577370
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 91593146
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
2-hydroxy-4-[[2-hydroxy-4-[[4-[[2-[[4-[[3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2-methylpropanoyl]amino]benzoyl]amino]-3-methoxybenzoyl]amino]-3-methoxybenzoic acid
CID 123517798
(2S)-1-(4-methylbenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 92668343
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537
2-[[6-amino-2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18750924

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid (CID 161473902) is 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid is C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)CC(CCCCN)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1.C/C(=C\c1ccc(O)cc1)C(=O)Cc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4C)c(O)c3C)cc2)cc1.
What is the InChIKey of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid?
The InChIKey is WDLNHRYOKMZZBO-VKFCOQNDSA-N. The full InChI is InChI=1S/C48H48N4O10.C46H42N4O10/c1-27(24-30-9-17-36(53)18-10-30)41(54)25-31-7-11-32(12-8-31)42(55)26-34(6-4-5-23-49)46(59)50-35-15-13-33(14-16-35)45(58)51-39-21-19-37(43(56)28(39)2)47(60)52-40-22-20-38(48(61)62)44(57)29(40)3;1-25(23-28-8-16-33(51)17-9-28)39(52)24-29-6-10-31(11-7-29)45(58)50-22-4-5-38(50)44(57)47-32-14-12-30(13-15-32)42(55)48-36-20-18-34(40(53)26(36)2)43(56)49-37-21-19-35(46(59)60)41(54)27(37)3/h7-22,24,34,53,56-57H,4-6,23,25-26,49H2,1-3H3,(H,50,59)(H,51,58)(H,52,60)(H,61,62);6-21,23,38,51,53-54H,4-5,22,24H2,1-3H3,(H,47,57)(H,48,55)(H,49,56)(H,59,60)/b27-24+;25-23+/t;38-/m.0/s1.
What are the key properties of 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid?
4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid has a molecular weight of 1651.79 g/mol, XLogP of 14.88, 30 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[[6-amino-2-[2-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]phenyl]-2-oxoethyl]hexanoyl]amino]benzoyl]amino]-2-hydroxy-3-methylbenzoyl]amino]-2-hydroxy-3-methylbenzoic acid;2-hydroxy-4-[[2-hydroxy-4-[[4-[[(2S)-1-[4-[(E)-4-(4-hydroxyphenyl)-3-methyl-2-oxobut-3-enyl]benzoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]-3-methylbenzoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 161473902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).