[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

C44H47N3O24 — CID 57052983

IUPAC[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
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(CC(=O)OCOC(=O)c3cnco3)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C44H47N3O24/c1-26-6-7-33(46(16-40(53)66-21-61-27(2)48)17-41(54)67-22-62-28(3)49)36(10-26)58-8-9-59-37-12-31-11-32(13-39(52)65-25-70-44(57)38-15-45-20-60-38)71-35(31)14-34(37)47(18-42(55)68-23-63-29(4)50)19-43(56)69-24-64-30(5)51/h6-7,10-12,14-15,20H,8-9,13,16-19,21-25H2,1-5H3
InChIKeyDLOBYYXIHPONCG-UHFFFAOYSA-N
MW1001.86 g/mol
LogP1.96
Rot. Bonds28

About [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

[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 (PubChem CID 57052983) has the molecular formula C44H47N3O24 and a molecular weight of 1001.86 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID57052983
Molecular FormulaC44H47N3O24
Molecular Weight1001.86 g/mol
Exact Mass1001.25
IUPAC Name[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
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(CC(=O)OCOC(=O)c3cnco3)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C44H47N3O24/c1-26-6-7-33(46(16-40(53)66-21-61-27(2)48)17-41(54)67-22-62-28(3)49)36(10-26)58-8-9-59-37-12-31-11-32(13-39(52)65-25-70-44(57)38-15-45-20-60-38)71-35(31)14-34(37)47(18-42(55)68-23-63-29(4)50)19-43(56)69-24-64-30(5)51/h6-7,10-12,14-15,20H,8-9,13,16-19,21-25H2,1-5H3
InChIKeyDLOBYYXIHPONCG-UHFFFAOYSA-N
XLogP1.96
TPSA327.11 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.86
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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'}

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Related Compounds

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-[[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
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
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-[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
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
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
[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
2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
CID 125154518
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
4-[(E)-2-[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 15257857

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(CC(=O)OCOC(=O)c3cnco3)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of [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?
The InChIKey is DLOBYYXIHPONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3O24/c1-26-6-7-33(46(16-40(53)66-21-61-27(2)48)17-41(54)67-22-62-28(3)49)36(10-26)58-8-9-59-37-12-31-11-32(13-39(52)65-25-70-44(57)38-15-45-20-60-38)71-35(31)14-34(37)47(18-42(55)68-23-63-29(4)50)19-43(56)69-24-64-30(5)51/h6-7,10-12,14-15,20H,8-9,13,16-19,21-25H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 1001.86 g/mol, XLogP of 1.96, 28 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 57052983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).