2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

C79H88N6O24 — CID 158583848

IUPAC2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESC=C(C)C(=O)OCC(O)OC(=O)C(C)(COC)COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.COCC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1)C(=O)O.COCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C28H34N2O9.C22H26N2O6.C20H24N2O4.C9H4O5/c1-18(2)25(33)37-15-24(32)39-26(34)28(4,16-36-5)17-38-27(35)30-23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)29-19(3)31;1-15(25)23-18-8-4-16(5-9-18)12-17-6-10-19(11-7-17)24-21(28)30-14-22(2,13-29-3)20(26)27;1-14(13-25-3)26-20(24)22-19-10-6-17(7-11-19)12-16-4-8-18(9-5-16)21-15(2)23;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h6-13,24,32H,1,14-17H2,2-5H3,(H,29,31)(H,30,35);4-11H,12-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27);4-11,14H,12-13H2,1-3H3,(H,21,23)(H,22,24);1-3H,(H,10,11)
InChIKeyHTOUTZKGCYUSNU-UHFFFAOYSA-N
MW1505.59 g/mol
LogP11.45
Rot. Bonds30

About 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (PubChem CID 158583848) has the molecular formula C79H88N6O24 and a molecular weight of 1505.59 g/mol. Its IUPAC name is 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
PubChem CID158583848
Molecular FormulaC79H88N6O24
Molecular Weight1505.59 g/mol
Exact Mass1504.58
IUPAC Name2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESC=C(C)C(=O)OCC(O)OC(=O)C(C)(COC)COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.COCC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1)C(=O)O.COCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C28H34N2O9.C22H26N2O6.C20H24N2O4.C9H4O5/c1-18(2)25(33)37-15-24(32)39-26(34)28(4,16-36-5)17-38-27(35)30-23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)29-19(3)31;1-15(25)23-18-8-4-16(5-9-18)12-17-6-10-19(11-7-17)24-21(28)30-14-22(2,13-29-3)20(26)27;1-14(13-25-3)26-20(24)22-19-10-6-17(7-11-19)12-16-4-8-18(9-5-16)21-15(2)23;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h6-13,24,32H,1,14-17H2,2-5H3,(H,29,31)(H,30,35);4-11H,12-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27);4-11,14H,12-13H2,1-3H3,(H,21,23)(H,22,24);1-3H,(H,10,11)
InChIKeyHTOUTZKGCYUSNU-UHFFFAOYSA-N
XLogP11.45
TPSA420.78 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001505.59
LogP ≤ 511.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 137397383
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
2-O-[2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxypropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] benzene-1,2-dicarboxylate
CID 152987578
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
N-(6-acetamidohexyl)acetamide;N-[4-[(4-acetamidophenyl)methyl]phenyl]acetamide;1,2-dimethoxypropane;methane;1-methoxy-2-(methoxymethyl)-2-methyl-3-(2-methylprop-2-enylperoxy)propane;3-methoxy-2-(methoxymethyl)-2-methylpropanoic acid
CID 158505735
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 130347168
1-[4-[[4-[2-(2-methylprop-2-enoyloxy)propoxycarbonyloxyamino]phenyl]methyl]anilino]oxycarbonyloxypropan-2-yl 2-methylprop-2-enoate
CID 88527554
2-(3,3-dimethylbutanoyloxymethyl)-3-[3-[3-[4-(1-methoxycarbonyloxypropan-2-yloxy)-2-methyl-4-oxobutan-2-yl]phenyl]-3-methylbutanoyl]oxy-2-methylpropanoic acid;2-(3,3-dimethylbutanoyloxymethyl)-3-[2-[3-[2-(1-methoxycarbonyloxypropan-2-yloxy)-2-oxoethyl]phenyl]acetyl]oxy-2-methylpropanoic acid;2-(3,3-dimethylbutanoyloxymethyl)-3-[[4-[2-(1-methoxycarbonyloxypropan-2-yloxy)-2-oxoethyl]phenyl]carbamoyloxy]-2-methylpropanoic acid;2-(3,3-dimethylbutanoyloxymethyl)-3-[2-[4-[[4-[2-(1-methoxycarbonyloxypropan-2-yloxy)-2-oxoethyl]phenyl]methyl]phenyl]acetyl]oxy-2-methylpropanoic acid;2-(3,3-dimethylbutanoyloxymethyl)-3-[3-[3-[3-(1-methoxycarbonyloxypropan-2-yloxy)-3-oxopropyl]phenyl]propanoyloxy]-2-methylpropanoic acid;ethane;methane;pentakis(1-methoxycarbonyloxypropan-2-yl 3,3-dimethylbutanoate)
CID 162131047
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 99710715
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The IUPAC name of 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (CID 158583848) is 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is C=C(C)C(=O)OCC(O)OC(=O)C(C)(COC)COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.COCC(C)(COC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1)C(=O)O.COCC(C)OC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The InChIKey is HTOUTZKGCYUSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O9.C22H26N2O6.C20H24N2O4.C9H4O5/c1-18(2)25(33)37-15-24(32)39-26(34)28(4,16-36-5)17-38-27(35)30-23-12-8-21(9-13-23)14-20-6-10-22(11-7-20)29-19(3)31;1-15(25)23-18-8-4-16(5-9-18)12-17-6-10-19(11-7-17)24-21(28)30-14-22(2,13-29-3)20(26)27;1-14(13-25-3)26-20(24)22-19-10-6-17(7-11-19)12-16-4-8-18(9-5-16)21-15(2)23;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h6-13,24,32H,1,14-17H2,2-5H3,(H,29,31)(H,30,35);4-11H,12-14H2,1-3H3,(H,23,25)(H,24,28)(H,26,27);4-11,14H,12-13H2,1-3H3,(H,21,23)(H,22,24);1-3H,(H,10,11).
What are the key properties of 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate has a molecular weight of 1505.59 g/mol, XLogP of 11.45, 30 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoic acid;1,3-dioxo-2-benzofuran-5-carboxylic acid;[1-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxymethyl]-3-methoxy-2-methylpropanoate;1-methoxypropan-2-yl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 158583848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).