propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate

C45H52N4O14S2 — CID 139306152

IUPACpropan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(=O)n(C(CS(C)(=O)=O)c3ccc(OC)c(OCCn4c(=O)n(C(CS(C)(=O)=O)c5ccc(OC)c(OCC)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1
InChIInChI=1S/C45H52N4O14S2/c1-9-60-40-23-29(14-17-38(40)58-5)37(26-65(8,56)57)49-35-22-31(43(51)63-27(3)4)12-16-33(35)47(45(49)53)19-20-62-41-24-28(13-18-39(41)59-6)36(25-64(7,54)55)48-34-21-30(42(50)61-10-2)11-15-32(34)46-44(48)52/h11-18,21-24,27,36-37H,9-10,19-20,25-26H2,1-8H3,(H,46,52)
InChIKeyZJEBJYVTNWFOOR-UHFFFAOYSA-N
MW937.06 g/mol
LogP4.95
Rot. Bonds20

About propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate

propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate (PubChem CID 139306152) has the molecular formula C45H52N4O14S2 and a molecular weight of 937.06 g/mol. Its IUPAC name is propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
PubChem CID139306152
Molecular FormulaC45H52N4O14S2
Molecular Weight937.06 g/mol
Exact Mass936.29
IUPAC Namepropan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]c(=O)n(C(CS(C)(=O)=O)c3ccc(OC)c(OCCn4c(=O)n(C(CS(C)(=O)=O)c5ccc(OC)c(OCC)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1
InChIInChI=1S/C45H52N4O14S2/c1-9-60-40-23-29(14-17-38(40)58-5)37(26-65(8,56)57)49-35-22-31(43(51)63-27(3)4)12-16-33(35)47(45(49)53)19-20-62-41-24-28(13-18-39(41)59-6)36(25-64(7,54)55)48-34-21-30(42(50)61-10-2)11-15-32(34)46-44(48)52/h11-18,21-24,27,36-37H,9-10,19-20,25-26H2,1-8H3,(H,46,52)
InChIKeyZJEBJYVTNWFOOR-UHFFFAOYSA-N
XLogP4.95
TPSA222.52 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate (CID 139306152) is propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate is CCOC(=O)c1ccc2[nH]c(=O)n(C(CS(C)(=O)=O)c3ccc(OC)c(OCCn4c(=O)n(C(CS(C)(=O)=O)c5ccc(OC)c(OCC)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1.
What is the InChIKey of propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The InChIKey is ZJEBJYVTNWFOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N4O14S2/c1-9-60-40-23-29(14-17-38(40)58-5)37(26-65(8,56)57)49-35-22-31(43(51)63-27(3)4)12-16-33(35)47(45(49)53)19-20-62-41-24-28(13-18-39(41)59-6)36(25-64(7,54)55)48-34-21-30(42(50)61-10-2)11-15-32(34)46-44(48)52/h11-18,21-24,27,36-37H,9-10,19-20,25-26H2,1-8H3,(H,46,52).
What are the key properties of propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate has a molecular weight of 937.06 g/mol, XLogP of 4.95, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 139306152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).