4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C94H66Cl8N6O22 — CID 161498510

IUPAC4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/2C47H33Cl4N3O11/c48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(46(60)61)32(18-24)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40;48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(32(18-24)46(60)61)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40/h2*1,3-14,18-22,37,55H,2,15-17H2,(H,52,57)(H,53,58)(H,54,59)(H,60,61)(H,62,63)/t2*37-/m00/s1
InChIKeyWGNLYEDFKIQSAS-DNBRDVKJSA-N
MW1915.21 g/mol
LogP18.92
Rot. Bonds30

About 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 161498510) has the molecular formula C94H66Cl8N6O22 and a molecular weight of 1915.21 g/mol. Its IUPAC name is 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID161498510
Molecular FormulaC94H66Cl8N6O22
Molecular Weight1915.21 g/mol
Exact Mass1910.17
IUPAC Name4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/2C47H33Cl4N3O11/c48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(46(60)61)32(18-24)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40;48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(32(18-24)46(60)61)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40/h2*1,3-14,18-22,37,55H,2,15-17H2,(H,52,57)(H,53,58)(H,54,59)(H,60,61)(H,62,63)/t2*37-/m00/s1
InChIKeyWGNLYEDFKIQSAS-DNBRDVKJSA-N
XLogP18.92
TPSA443.14 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001915.21
LogP ≤ 518.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Related Compounds

4-[(4-chloro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 10196534
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[[1-carboxy-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]ethyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166798987
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102587701
5-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
5-[[5-[(3,4-dihydroxybenzoyl)amino]-6-methoxy-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59903599
5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87103562
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
5-[[1-[(4-acetylphenyl)methoxy]-1-oxo-6-[(4-sulfamoylbenzoyl)amino]hexan-2-yl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101259212

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 161498510) is 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.O=C(NCCCOc1cc(Cl)c(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)c(Cl)c1)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WGNLYEDFKIQSAS-DNBRDVKJSA-N. The full InChI is InChI=1S/2C47H33Cl4N3O11/c48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(46(60)61)32(18-24)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40;48-33-3-1-4-34(49)41(33)44(58)53-25-8-5-23(6-9-25)17-37(47(62)63)54-45(59)42-35(50)21-28(22-36(42)51)64-16-2-15-52-43(57)24-7-12-29(32(18-24)46(60)61)40-30-13-10-26(55)19-38(30)65-39-20-27(56)11-14-31(39)40/h2*1,3-14,18-22,37,55H,2,15-17H2,(H,52,57)(H,53,58)(H,54,59)(H,60,61)(H,62,63)/t2*37-/m00/s1.
What are the key properties of 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1915.21 g/mol, XLogP of 18.92, 30 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-[3-[4-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-3,5-dichlorophenoxy]propylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 161498510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).