ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate

C36H38N4O5S — CID 3012654

IUPACethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc2c1C
InChIInChI=1S/C36H38N4O5S/c1-3-45-34(42)31-22(2)27-20-25(12-14-30(27)46-31)37-35(43)36(16-7-8-17-36)39-33(41)23-11-13-29-28(19-23)38-32(24-15-18-44-21-24)40(29)26-9-5-4-6-10-26/h11-15,18-21,26H,3-10,16-17H2,1-2H3,(H,37,43)(H,39,41)
InChIKeyCICKBVDKVJHOAI-UHFFFAOYSA-N
MW638.79 g/mol
LogP8.18
Rot. Bonds8

About ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate

ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate (PubChem CID 3012654) has the molecular formula C36H38N4O5S and a molecular weight of 638.79 g/mol. Its IUPAC name is ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate
PubChem CID3012654
Molecular FormulaC36H38N4O5S
Molecular Weight638.79 g/mol
Exact Mass638.26
IUPAC Nameethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc2c1C
InChIInChI=1S/C36H38N4O5S/c1-3-45-34(42)31-22(2)27-20-25(12-14-30(27)46-31)37-35(43)36(16-7-8-17-36)39-33(41)23-11-13-29-28(19-23)38-32(24-15-18-44-21-24)40(29)26-9-5-4-6-10-26/h11-15,18-21,26H,3-10,16-17H2,1-2H3,(H,37,43)(H,39,41)
InChIKeyCICKBVDKVJHOAI-UHFFFAOYSA-N
XLogP8.18
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479956
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]butanoyl]amino]phenyl]prop-2-enoic acid
CID 6479958
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 6479965
(2E)-3-{4-[(N-{[1-Cyclohexyl-2-(3-furyl)-1H-benzimidazol-5-yl]carbonyl}-2-methylalanyl)amino]phenyl}acrylic acid
CID 6479964
(E)-3-[4-[[1-[[1-cyclohexyl-2-[1-cyclopentyl-2-(3-furyl)benzimidazole-5-carbonyl]benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881991
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-phenyl-propanoic acid
CID 490741
3-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012622
2-[4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]phenyl]acetic acid
CID 3012628
(E)-3-[4-[[(2R)-2-[[1-cyclohexyl-2-(3-furyl)-6-methyl-benzimidazole-5-carbonyl]amino]propanoyl]amino]phenyl]prop-2-enoic acid
CID 6480021
(2S)-3-(4-benzamidophenyl)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 490764
(2S)-3-[4-(carboxymethylamino)phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 491218
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(4-ureidophenyl)propanoic acid
CID 491233

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate (CID 3012654) is ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccc(NC(=O)C3(NC(=O)c4ccc5c(c4)nc(-c4ccoc4)n5C4CCCCC4)CCCC3)cc2c1C.
What is the InChIKey of ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is CICKBVDKVJHOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O5S/c1-3-45-34(42)31-22(2)27-20-25(12-14-30(27)46-31)37-35(43)36(16-7-8-17-36)39-33(41)23-11-13-29-28(19-23)38-32(24-15-18-44-21-24)40(29)26-9-5-4-6-10-26/h11-15,18-21,26H,3-10,16-17H2,1-2H3,(H,37,43)(H,39,41).
What are the key properties of ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate?
ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]-3-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3012654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).