5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

C44H47N3O9S — CID 158355258

IUPAC5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(CC(=S)CCCCCC(NC(=O)COCCNC(C)=O)C(=O)NCCc2ccc(O)cc2)cc1C(=O)O
InChIInChI=1S/C44H47N3O9S/c1-27-8-15-35-39(22-27)56-40-25-32(50)14-17-36(40)42(35)34-16-11-30(24-37(34)44(53)54)23-33(57)6-4-3-5-7-38(47-41(51)26-55-21-20-45-28(2)48)43(52)46-19-18-29-9-12-31(49)13-10-29/h8-17,22,24-25,38,49-50H,1,3-7,18-21,23,26H2,2H3,(H,45,48)(H,46,52)(H,47,51)(H,53,54)
InChIKeyQANIIXVPXBBXLI-UHFFFAOYSA-N
MW793.94 g/mol
LogP4.42
Rot. Bonds20

About 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid

5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (PubChem CID 158355258) has the molecular formula C44H47N3O9S and a molecular weight of 793.94 g/mol. Its IUPAC name is 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
PubChem CID158355258
Molecular FormulaC44H47N3O9S
Molecular Weight793.94 g/mol
Exact Mass793.30
IUPAC Name5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(CC(=S)CCCCCC(NC(=O)COCCNC(C)=O)C(=O)NCCc2ccc(O)cc2)cc1C(=O)O
InChIInChI=1S/C44H47N3O9S/c1-27-8-15-35-39(22-27)56-40-25-32(50)14-17-36(40)42(35)34-16-11-30(24-37(34)44(53)54)23-33(57)6-4-3-5-7-38(47-41(51)26-55-21-20-45-28(2)48)43(52)46-19-18-29-9-12-31(49)13-10-29/h8-17,22,24-25,38,49-50H,1,3-7,18-21,23,26H2,2H3,(H,45,48)(H,46,52)(H,47,51)(H,53,54)
InChIKeyQANIIXVPXBBXLI-UHFFFAOYSA-N
XLogP4.42
TPSA183.52 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.94
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxy-6-methylidenexanthen-9-yl)-5-(3-methylbutoxymethylcarbamothioylamino)benzoic acid
CID 170197130
5-[[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[4-[(5-aminosulfanyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoyl]amino]hexanoylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-2-carboxyethyl]sulfanylacetyl]amino]-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoic acid
CID 138484573
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 171545660
(2S)-2,6-diacetamido-N-[3-oxo-3-[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino]propyl]hexanamide
CID 154153864
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 3-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoate
CID 118235310
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-8-oxo-N-[2-(2-phenyl-1H-indol-3-yl)ethyl]nonanamide
CID 69323403
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272
2-[[2-(2-acetamidoethoxy)acetyl]amino]-13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-8-oxotridecanamide;6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-[2-(4-hydroxyphenyl)ethylamino]-1,8-dioxotridecan-2-yl]carbamate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;13-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxotridecanoic acid
CID 158720940
2-[[2-[2-[2-[6-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
CID 134233231
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542
CID 171545716
CID 171545716

Frequently Asked Questions

What is the IUPAC name of 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The IUPAC name of 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid (CID 158355258) is 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is C=c1ccc2c(c1)Oc1cc(O)ccc1C=2c1ccc(CC(=S)CCCCCC(NC(=O)COCCNC(C)=O)C(=O)NCCc2ccc(O)cc2)cc1C(=O)O.
What is the InChIKey of 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
The InChIKey is QANIIXVPXBBXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3O9S/c1-27-8-15-35-39(22-27)56-40-25-32(50)14-17-36(40)42(35)34-16-11-30(24-37(34)44(53)54)23-33(57)6-4-3-5-7-38(47-41(51)26-55-21-20-45-28(2)48)43(52)46-19-18-29-9-12-31(49)13-10-29/h8-17,22,24-25,38,49-50H,1,3-7,18-21,23,26H2,2H3,(H,45,48)(H,46,52)(H,47,51)(H,53,54).
What are the key properties of 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid?
5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid has a molecular weight of 793.94 g/mol, XLogP of 4.42, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[[2-(2-acetamidoethoxy)acetyl]amino]-9-[2-(4-hydroxyphenyl)ethylamino]-9-oxo-2-sulfanylidenenonyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid is sourced from PubChem (CID 158355258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).