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

C68H78N6O21S3 — CID 139306576

IUPACethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-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(OCCCn6c(=O)n(C(CS(C)(=O)=O)c7ccc(OC)c(OCC)c7)c7cc(C(=O)OCC)ccc76)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1
InChIInChI=1S/C68H78N6O21S3/c1-12-90-60-35-43(20-25-57(60)87-6)55(39-97(10,83)84)73-52-33-46(64(76)92-14-3)17-23-49(52)70(67(73)79)28-15-30-93-61-37-44(21-27-58(61)88-7)56(40-98(11,85)86)74-53-34-47(65(77)95-41(4)5)18-24-50(53)71(68(74)80)29-31-94-62-36-42(19-26-59(62)89-8)54(38-96(9,81)82)72-51-32-45(63(75)91-13-2)16-22-48(51)69-66(72)78/h16-27,32-37,41,54-56H,12-15,28-31,38-40H2,1-11H3,(H,69,78)
InChIKeyMIYBDPTXHNOLPQ-UHFFFAOYSA-N
MW1411.59 g/mol
LogP7.36
Rot. Bonds32

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

ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate (PubChem CID 139306576) has the molecular formula C68H78N6O21S3 and a molecular weight of 1411.59 g/mol. Its IUPAC name is ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate
PubChem CID139306576
Molecular FormulaC68H78N6O21S3
Molecular Weight1411.59 g/mol
Exact Mass1410.44
IUPAC Nameethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-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(OCCCn6c(=O)n(C(CS(C)(=O)=O)c7ccc(OC)c(OCC)c7)c7cc(C(=O)OCC)ccc76)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1
InChIInChI=1S/C68H78N6O21S3/c1-12-90-60-35-43(20-25-57(60)87-6)55(39-97(10,83)84)73-52-33-46(64(76)92-14-3)17-23-49(52)70(67(73)79)28-15-30-93-61-37-44(21-27-58(61)88-7)56(40-98(11,85)86)74-53-34-47(65(77)95-41(4)5)18-24-50(53)71(68(74)80)29-31-94-62-36-42(19-26-59(62)89-8)54(38-96(9,81)82)72-51-32-45(63(75)91-13-2)16-22-48(51)69-66(72)78/h16-27,32-37,41,54-56H,12-15,28-31,38-40H2,1-11H3,(H,69,78)
InChIKeyMIYBDPTXHNOLPQ-UHFFFAOYSA-N
XLogP7.36
TPSA328.35 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.59
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-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 ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate (CID 139306576) is ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-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(OCCCn6c(=O)n(C(CS(C)(=O)=O)c7ccc(OC)c(OCC)c7)c7cc(C(=O)OCC)ccc76)c5)c5cc(C(=O)OC(C)C)ccc54)c3)c2c1.
What is the InChIKey of ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
The InChIKey is MIYBDPTXHNOLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78N6O21S3/c1-12-90-60-35-43(20-25-57(60)87-6)55(39-97(10,83)84)73-52-33-46(64(76)92-14-3)17-23-49(52)70(67(73)79)28-15-30-93-61-37-44(21-27-58(61)88-7)56(40-98(11,85)86)74-53-34-47(65(77)95-41(4)5)18-24-50(53)71(68(74)80)29-31-94-62-36-42(19-26-59(62)89-8)54(38-96(9,81)82)72-51-32-45(63(75)91-13-2)16-22-48(51)69-66(72)78/h16-27,32-37,41,54-56H,12-15,28-31,38-40H2,1-11H3,(H,69,78).
What are the key properties of ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate?
ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate has a molecular weight of 1411.59 g/mol, XLogP of 7.36, 32 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[5-[1-[3-[2-[5-[1-(6-ethoxycarbonyl-2-oxo-3H-benzimidazol-1-yl)-2-methylsulfonylethyl]-2-methoxyphenoxy]ethyl]-2-oxo-6-propan-2-yloxycarbonylbenzimidazol-1-yl]-2-methylsulfonylethyl]-2-methoxyphenoxy]propyl]-3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxobenzimidazole-5-carboxylate is sourced from PubChem (CID 139306576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).