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

C41H52N2O22 — CID 143703636

IUPACacetyloxymethyl 2-[2-[2-[4-(acetyloxymethoxy)-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-formylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate;ethane
SMILESCC.CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C=O)c(OCOC(C)=O)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C39H46N2O22.C2H6/c1-24-7-8-31(40(14-36(48)60-20-55-26(3)44)15-37(49)61-21-56-27(4)45)34(11-24)52-9-10-53-35-12-30(18-42)33(59-19-54-25(2)43)13-32(35)41(16-38(50)62-22-57-28(5)46)17-39(51)63-23-58-29(6)47;1-2/h7-8,11-13,18H,9-10,14-17,19-23H2,1-6H3;1-2H3
InChIKeyZCMGBBPUICZUJT-UHFFFAOYSA-N
MW924.86 g/mol
LogP2.06
Rot. Bonds27

About 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

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 (PubChem CID 143703636) has the molecular formula C41H52N2O22 and a molecular weight of 924.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetyloxymethyl 2-[2-[2-[4-(acetyloxymethoxy)-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-formylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate;ethane
PubChem CID143703636
Molecular FormulaC41H52N2O22
Molecular Weight924.86 g/mol
Exact Mass924.30
IUPAC Nameacetyloxymethyl 2-[2-[2-[4-(acetyloxymethoxy)-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-formylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate;ethane
SMILESCC.CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C=O)c(OCOC(C)=O)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C39H46N2O22.C2H6/c1-24-7-8-31(40(14-36(48)60-20-55-26(3)44)15-37(49)61-21-56-27(4)45)34(11-24)52-9-10-53-35-12-30(18-42)33(59-19-54-25(2)43)13-32(35)41(16-38(50)62-22-57-28(5)46)17-39(51)63-23-58-29(6)47;1-2/h7-8,11-13,18H,9-10,14-17,19-23H2,1-6H3;1-2H3
InChIKeyZCMGBBPUICZUJT-UHFFFAOYSA-N
XLogP2.06
TPSA287.94 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.86
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(C=O)c(OCOC(C)=O)cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of 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?
The InChIKey is ZCMGBBPUICZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O22.C2H6/c1-24-7-8-31(40(14-36(48)60-20-55-26(3)44)15-37(49)61-21-56-27(4)45)34(11-24)52-9-10-53-35-12-30(18-42)33(59-19-54-25(2)43)13-32(35)41(16-38(50)62-22-57-28(5)46)17-39(51)63-23-58-29(6)47;1-2/h7-8,11-13,18H,9-10,14-17,19-23H2,1-6H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 924.86 g/mol, XLogP of 2.06, 27 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143703636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).