2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate

C57H40Cl2N5O12- — CID 90770527

IUPAC2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
SMILES[H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7c(c(-c8ccc(C(=O)NCCOCC#CC)cc8C(=O)[O-])c-6ccc5=O)C=CC(=O)C7)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C57H41Cl2N5O12/c1-2-3-19-74-20-18-62-54(68)30-8-12-34(39(21-30)56(70)71)47-35-15-11-33(65)24-46(35)76-52-38(47)16-17-43(66)41(52)27-64-53(67)29-6-4-28(5-7-29)26-63-55(69)40-25-42(58)49(50(51(40)59)57(72)73)48-36-13-9-31(60)22-44(36)75-45-23-32(61)10-14-37(45)48/h4-17,21-23,25,60H,18-20,24,26-27,61H2,1H3,(H,62,68)(H,63,69)(H,64,67)(H,70,71)(H,72,73)/p-1/b60-31-
InChIKeyUYRHTOUOGZJKLD-JSBUTZLCSA-M
MW1057.88 g/mol
LogP7.13
Rot. Bonds15

About 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate

2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate (PubChem CID 90770527) has the molecular formula C57H40Cl2N5O12- and a molecular weight of 1057.88 g/mol. Its IUPAC name is 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate.

Molecular Properties

Compound Name2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
PubChem CID90770527
Molecular FormulaC57H40Cl2N5O12-
Molecular Weight1057.88 g/mol
Exact Mass1056.21
IUPAC Name2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
SMILES[H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7c(c(-c8ccc(C(=O)NCCOCC#CC)cc8C(=O)[O-])c-6ccc5=O)C=CC(=O)C7)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C57H41Cl2N5O12/c1-2-3-19-74-20-18-62-54(68)30-8-12-34(39(21-30)56(70)71)47-35-15-11-33(65)24-46(35)76-52-38(47)16-17-43(66)41(52)27-64-53(67)29-6-4-28(5-7-29)26-63-55(69)40-25-42(58)49(50(51(40)59)57(72)73)48-36-13-9-31(60)22-44(36)75-45-23-32(61)10-14-37(45)48/h4-17,21-23,25,60H,18-20,24,26-27,61H2,1H3,(H,62,68)(H,63,69)(H,64,67)(H,70,71)(H,72,73)/p-1/b60-31-
InChIKeyUYRHTOUOGZJKLD-JSBUTZLCSA-M
XLogP7.13
TPSA284.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.88
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate with MolForge

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Related Compounds

4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 158871058
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
CID 162559530
[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
CID 59180824
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
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
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate?
The IUPAC name of 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate (CID 90770527) is 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate.
What is the SMILES notation for 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate?
The canonical SMILES for 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate is [H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7c(c(-c8ccc(C(=O)NCCOCC#CC)cc8C(=O)[O-])c-6ccc5=O)C=CC(=O)C7)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate?
The InChIKey is UYRHTOUOGZJKLD-JSBUTZLCSA-M. The full InChI is InChI=1S/C57H41Cl2N5O12/c1-2-3-19-74-20-18-62-54(68)30-8-12-34(39(21-30)56(70)71)47-35-15-11-33(65)24-46(35)76-52-38(47)16-17-43(66)41(52)27-64-53(67)29-6-4-28(5-7-29)26-63-55(69)40-25-42(58)49(50(51(40)59)57(72)73)48-36-13-9-31(60)22-44(36)75-45-23-32(61)10-14-37(45)48/h4-17,21-23,25,60H,18-20,24,26-27,61H2,1H3,(H,62,68)(H,63,69)(H,64,67)(H,70,71)(H,72,73)/p-1/b60-31-.
What are the key properties of 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate?
2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate has a molecular weight of 1057.88 g/mol, XLogP of 7.13, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate is sourced from PubChem (CID 90770527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).