4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C56H52N4O19 — CID 101397474

IUPAC4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NC1CCC(NC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1)OC(C(=O)N1CCN(C(=O)c2cc3ccc(O)cc3oc2=O)CC1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C56H52N4O19/c61-26-44-46(65)47(66)48(67)55(78-44)75-35-12-2-27(3-13-35)49(52(70)60-19-17-59(18-20-60)51(69)40-21-28-1-9-32(62)23-41(28)77-54(40)73)79-56(74)58-31-7-5-30(6-8-31)57-50(68)29-4-14-36(53(71)72)39(22-29)45-37-15-10-33(63)24-42(37)76-43-25-34(64)11-16-38(43)45/h1-4,9-16,21-25,30-31,44,46-49,55,61-63,65-67H,5-8,17-20,26H2,(H,57,68)(H,58,74)(H,71,72)/t30?,31?,44-,46+,47+,48-,49?,55-/m1/s1
InChIKeyWKRPDLCLJVKILY-SGIUPVRUSA-N
MW1085.04 g/mol
LogP3.45
Rot. Bonds12

About 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 101397474) has the molecular formula C56H52N4O19 and a molecular weight of 1085.04 g/mol. Its IUPAC name is 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID101397474
Molecular FormulaC56H52N4O19
Molecular Weight1085.04 g/mol
Exact Mass1084.32
IUPAC Name4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NC1CCC(NC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1)OC(C(=O)N1CCN(C(=O)c2cc3ccc(O)cc3oc2=O)CC1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C56H52N4O19/c61-26-44-46(65)47(66)48(67)55(78-44)75-35-12-2-27(3-13-35)49(52(70)60-19-17-59(18-20-60)51(69)40-21-28-1-9-32(62)23-41(28)77-54(40)73)79-56(74)58-31-7-5-30(6-8-31)57-50(68)29-4-14-36(53(71)72)39(22-29)45-37-15-10-33(63)24-42(37)76-43-25-34(64)11-16-38(43)45/h1-4,9-16,21-25,30-31,44,46-49,55,61-63,65-67H,5-8,17-20,26H2,(H,57,68)(H,58,74)(H,71,72)/t30?,31?,44-,46+,47+,48-,49?,55-/m1/s1
InChIKeyWKRPDLCLJVKILY-SGIUPVRUSA-N
XLogP3.45
TPSA345.61 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.04
LogP ≤ 53.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

[9-[2-carboxy-5-[[2-[4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyanilino]-2-oxoethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 132512510
7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 90658607
[9-[2-carboxy-4-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112383
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
4-[6-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyhexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59094939
2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
CID 156700342
1-[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-3-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]thiourea
CID 118580385
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
5-[2-[[4-[2-[2-[[4-[2-[[4-[2-[[4-[2-[2-acetamidoethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[3-[1-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]propanoyl]amino]ethylamino]-4-oxobutanoyl]amino]ethylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 177451086
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102000300
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 101397474) is 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NC1CCC(NC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)CC1)OC(C(=O)N1CCN(C(=O)c2cc3ccc(O)cc3oc2=O)CC1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WKRPDLCLJVKILY-SGIUPVRUSA-N. The full InChI is InChI=1S/C56H52N4O19/c61-26-44-46(65)47(66)48(67)55(78-44)75-35-12-2-27(3-13-35)49(52(70)60-19-17-59(18-20-60)51(69)40-21-28-1-9-32(62)23-41(28)77-54(40)73)79-56(74)58-31-7-5-30(6-8-31)57-50(68)29-4-14-36(53(71)72)39(22-29)45-37-15-10-33(63)24-42(37)76-43-25-34(64)11-16-38(43)45/h1-4,9-16,21-25,30-31,44,46-49,55,61-63,65-67H,5-8,17-20,26H2,(H,57,68)(H,58,74)(H,71,72)/t30?,31?,44-,46+,47+,48-,49?,55-/m1/s1.
What are the key properties of 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1085.04 g/mol, XLogP of 3.45, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-[4-(7-hydroxy-2-oxochromene-3-carbonyl)piperazin-1-yl]-2-oxo-1-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]carbonylamino]cyclohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 101397474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).