7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid

C118H106IN11O29S4 — CID 158168468

IUPAC7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid
SMILESCC.CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSCC(=O)Nc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)CSC12.CC(=O)ON1C(=O)CCC1=O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.NC1C(=O)N2C(C(=O)O)=C(CS)CSC12.O=C(CI)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C32H25N3O10S2.2C24H22N2O3.C22H14INO6.C8H10N2O3S2.C6H7NO4.C2H6/c1-14(36)33-27-29(40)35-28(32(43)44)15(12-47-30(27)35)11-46-13-25(39)34-16-2-5-19(31(41)42)22(8-16)26-20-6-3-17(37)9-23(20)45-24-10-18(38)4-7-21(24)26;2*1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;23-10-20(27)24-11-1-4-14(22(28)29)17(7-11)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;9-4-6(11)10-5(8(12)13)3(1-14)2-15-7(4)10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h2-10,27,30,37H,11-13H2,1H3,(H,33,36)(H,34,39)(H,41,42)(H,43,44);2*5-14H,1-4H3;1-9,25H,10H2,(H,24,27)(H,28,29);4,7,14H,1-2,9H2,(H,12,13);2-3H2,1H3;1-2H3
InChIKeyFXDJBLSOPKIFLW-UHFFFAOYSA-N
MW2397.37 g/mol
LogP13.21
Rot. Bonds22

About 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid

7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid (PubChem CID 158168468) has the molecular formula C118H106IN11O29S4 and a molecular weight of 2397.37 g/mol. Its IUPAC name is 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid
PubChem CID158168468
Molecular FormulaC118H106IN11O29S4
Molecular Weight2397.37 g/mol
Exact Mass2395.51
IUPAC Name7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid
SMILESCC.CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSCC(=O)Nc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)CSC12.CC(=O)ON1C(=O)CCC1=O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.NC1C(=O)N2C(C(=O)O)=C(CS)CSC12.O=C(CI)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C32H25N3O10S2.2C24H22N2O3.C22H14INO6.C8H10N2O3S2.C6H7NO4.C2H6/c1-14(36)33-27-29(40)35-28(32(43)44)15(12-47-30(27)35)11-46-13-25(39)34-16-2-5-19(31(41)42)22(8-16)26-20-6-3-17(37)9-23(20)45-24-10-18(38)4-7-21(24)26;2*1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;23-10-20(27)24-11-1-4-14(22(28)29)17(7-11)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;9-4-6(11)10-5(8(12)13)3(1-14)2-15-7(4)10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h2-10,27,30,37H,11-13H2,1H3,(H,33,36)(H,34,39)(H,41,42)(H,43,44);2*5-14H,1-4H3;1-9,25H,10H2,(H,24,27)(H,28,29);4,7,14H,1-2,9H2,(H,12,13);2-3H2,1H3;1-2H3
InChIKeyFXDJBLSOPKIFLW-UHFFFAOYSA-N
XLogP13.21
TPSA586.74 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002397.37
LogP ≤ 513.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
CID 11685948
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649
(6R)-3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]sulfanylmethyl]-7-[[2-[(6-chloro-7-hydroxy-2-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 102513119
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
CID 88533059
[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 75628519
2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597

Frequently Asked Questions

What is the IUPAC name of 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid (CID 158168468) is 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid is CC.CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSCC(=O)Nc3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)CSC12.CC(=O)ON1C(=O)CCC1=O.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.NC1C(=O)N2C(C(=O)O)=C(CS)CSC12.O=C(CI)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
The InChIKey is FXDJBLSOPKIFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O10S2.2C24H22N2O3.C22H14INO6.C8H10N2O3S2.C6H7NO4.C2H6/c1-14(36)33-27-29(40)35-28(32(43)44)15(12-47-30(27)35)11-46-13-25(39)34-16-2-5-19(31(41)42)22(8-16)26-20-6-3-17(37)9-23(20)45-24-10-18(38)4-7-21(24)26;2*1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;23-10-20(27)24-11-1-4-14(22(28)29)17(7-11)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;9-4-6(11)10-5(8(12)13)3(1-14)2-15-7(4)10;1-4(8)11-7-5(9)2-3-6(7)10;1-2/h2-10,27,30,37H,11-13H2,1H3,(H,33,36)(H,34,39)(H,41,42)(H,43,44);2*5-14H,1-4H3;1-9,25H,10H2,(H,24,27)(H,28,29);4,7,14H,1-2,9H2,(H,12,13);2-3H2,1H3;1-2H3.
What are the key properties of 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid?
7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid has a molecular weight of 2397.37 g/mol, XLogP of 13.21, 22 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetamido-3-[[2-[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)anilino]-2-oxoethyl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;7-amino-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;bis(2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate);(2,5-dioxopyrrolidin-1-yl) acetate;ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[(2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 158168468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).