ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate

C31H37N3O4S — CID 3427225

IUPACethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C2CCCCC2)cc1
InChIInChI=1S/C31H37N3O4S/c1-3-38-30(36)25-14-16-26(17-15-25)32-31(37)34(27-12-8-5-9-13-27)22-29(35)33(20-24-10-6-4-7-11-24)21-28-23(2)18-19-39-28/h4,6-7,10-11,14-19,27H,3,5,8-9,12-13,20-22H2,1-2H3,(H,32,37)
InChIKeyVBOOEHCFXQDGQL-UHFFFAOYSA-N
MW547.72 g/mol
LogP6.63
Rot. Bonds10

About ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate

ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate (PubChem CID 3427225) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate
PubChem CID3427225
Molecular FormulaC31H37N3O4S
Molecular Weight547.72 g/mol
Exact Mass547.25
IUPAC Nameethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C2CCCCC2)cc1
InChIInChI=1S/C31H37N3O4S/c1-3-38-30(36)25-14-16-26(17-15-25)32-31(37)34(27-12-8-5-9-13-27)22-29(35)33(20-24-10-6-4-7-11-24)21-28-23(2)18-19-39-28/h4,6-7,10-11,14-19,27H,3,5,8-9,12-13,20-22H2,1-2H3,(H,32,37)
InChIKeyVBOOEHCFXQDGQL-UHFFFAOYSA-N
XLogP6.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.72
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

N-benzyl-2-[cyclohexyl-[(3-ethylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5197507
N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 46114415
N-benzyl-2-[(3-bromophenyl)carbamoyl-cyclohexylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4287381
2-[cyclohexyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4148589
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-bromo-N-cyclohexylbenzamide
CID 3260131
ethyl 4-[[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]carbamoyl]amino]benzoate
CID 3291588
N-benzyl-2-[(4-methylsulfanylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3498164
2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4574944
2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031230
N-benzyl-2-[(4-cyanophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3507684

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate (CID 3427225) is ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate?
The InChIKey is VBOOEHCFXQDGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-3-38-30(36)25-14-16-26(17-15-25)32-31(37)34(27-12-8-5-9-13-27)22-29(35)33(20-24-10-6-4-7-11-24)21-28-23(2)18-19-39-28/h4,6-7,10-11,14-19,27H,3,5,8-9,12-13,20-22H2,1-2H3,(H,32,37).
What are the key properties of ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate?
ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate has a molecular weight of 547.72 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-cyclohexylcarbamoyl]amino]benzoate is sourced from PubChem (CID 3427225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).