acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate

C47H52N4O26S — CID 102587937

IUPACacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(/C=C3\C(=O)N(OCOC(C)=O)C(=S)N3OCOC(C)=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C47H52N4O26S/c1-27-8-9-36(48(17-42(58)71-21-65-28(2)52)18-43(59)72-22-66-29(3)53)40(12-27)63-10-11-64-41-14-34-13-35(15-38-46(62)51(76-26-70-33(7)57)47(78)50(38)75-25-69-32(6)56)77-39(34)16-37(41)49(19-44(60)73-23-67-30(4)54)20-45(61)74-24-68-31(5)55/h8-9,12-16H,10-11,17-26H2,1-7H3/b38-15+
InChIKeyOQVVBDZJQYGXNH-DVRIZHICSA-N
MW1121.00 g/mol
LogP1.74
Rot. Bonds30

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate (PubChem CID 102587937) has the molecular formula C47H52N4O26S and a molecular weight of 1121.00 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
PubChem CID102587937
Molecular FormulaC47H52N4O26S
Molecular Weight1121.00 g/mol
Exact Mass1120.26
IUPAC Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(/C=C3\C(=O)N(OCOC(C)=O)C(=S)N3OCOC(C)=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C47H52N4O26S/c1-27-8-9-36(48(17-42(58)71-21-65-28(2)52)18-43(59)72-22-66-29(3)53)40(12-27)63-10-11-64-41-14-34-13-35(15-38-46(62)51(76-26-70-33(7)57)47(78)50(38)75-25-69-32(6)56)77-39(34)16-37(41)49(19-44(60)73-23-67-30(4)54)20-45(61)74-24-68-31(5)55/h8-9,12-16H,10-11,17-26H2,1-7H3/b38-15+
InChIKeyOQVVBDZJQYGXNH-DVRIZHICSA-N
XLogP1.74
TPSA343.09 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.00
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate with MolForge

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Related Compounds

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
CID 57345391
[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]acetyl]oxymethyl 1,3-oxazole-5-carboxylate
CID 57052983
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate
CID 25144558
acetyloxymethyl 2-[2-[2-[4-(acetyloxymethoxy)-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-formylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate;ethane
CID 143703636
acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate
CID 102005776
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
CID 118057552
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate
CID 10153866
methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
CID 58545387
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
2-[2-[2-[2-(2-acetyloxyethoxy)ethoxy]-4-methylphenoxy]ethoxy]ethyl acetate
CID 163667516
[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
CID 10148323
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-chloro-5-methylphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-5-methylanilino]acetate
CID 42643577

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate?
The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate (CID 102587937) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate?
The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(/C=C3\C(=O)N(OCOC(C)=O)C(=S)N3OCOC(C)=O)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate?
The InChIKey is OQVVBDZJQYGXNH-DVRIZHICSA-N. The full InChI is InChI=1S/C47H52N4O26S/c1-27-8-9-36(48(17-42(58)71-21-65-28(2)52)18-43(59)72-22-66-29(3)53)40(12-27)63-10-11-64-41-14-34-13-35(15-38-46(62)51(76-26-70-33(7)57)47(78)50(38)75-25-69-32(6)56)77-39(34)16-37(41)49(19-44(60)73-23-67-30(4)54)20-45(61)74-24-68-31(5)55/h8-9,12-16H,10-11,17-26H2,1-7H3/b38-15+.
What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate?
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate has a molecular weight of 1121.00 g/mol, XLogP of 1.74, 30 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate is sourced from PubChem (CID 102587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).