ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate

C36H38N2O4S — CID 22010595

IUPACethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccccc1-c1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)NC
InChIInChI=1S/C36H38N2O4S/c1-4-42-34(39)16-6-5-11-23-43-33-15-10-9-13-29(33)32-24-27(21-22-31(32)35(40)37-3)38-36(41)30-14-8-7-12-28(30)26-19-17-25(2)18-20-26/h7-10,12-15,17-22,24H,4-6,11,16,23H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyICTYQKNAZSPDOP-UHFFFAOYSA-N
MW594.78 g/mol
LogP8.16
Rot. Bonds13

About ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate

ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate (PubChem CID 22010595) has the molecular formula C36H38N2O4S and a molecular weight of 594.78 g/mol. Its IUPAC name is ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate
PubChem CID22010595
Molecular FormulaC36H38N2O4S
Molecular Weight594.78 g/mol
Exact Mass594.26
IUPAC Nameethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate
SMILESCCOC(=O)CCCCCSc1ccccc1-c1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)NC
InChIInChI=1S/C36H38N2O4S/c1-4-42-34(39)16-6-5-11-23-43-33-15-10-9-13-29(33)32-24-27(21-22-31(32)35(40)37-3)38-36(41)30-14-8-7-12-28(30)26-19-17-25(2)18-20-26/h7-10,12-15,17-22,24H,4-6,11,16,23H2,1-3H3,(H,37,40)(H,38,41)
InChIKeyICTYQKNAZSPDOP-UHFFFAOYSA-N
XLogP8.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate with MolForge

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Related Compounds

6-[2-[methyl-[4-[[2-(4-methylphenyl)benzoyl]amino]benzoyl]amino]phenyl]sulfanylhexanoic acid
CID 22010752
ethyl 5-(2-aminophenyl)sulfanylpentanoate
CID 139687059
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 6-[2-[[3-methoxy-4-[(2-phenylbenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 22010990
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
2-chloro-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]-N-phenylbenzamide
CID 22010862
ethyl 6-[2-[[4-[(2-methoxybenzoyl)amino]benzoyl]-methylamino]-5-methylphenoxy]hexanoate
CID 18791264
3-[[2-(4-methylphenyl)benzoyl]amino]benzoic acid;hydrochloride
CID 70145450
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 4-[(2-propylsulfanylbenzoyl)amino]benzoate
CID 17310365

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate?
The IUPAC name of ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate (CID 22010595) is ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate.
What is the SMILES notation for ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate?
The canonical SMILES for ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate is CCOC(=O)CCCCCSc1ccccc1-c1cc(NC(=O)c2ccccc2-c2ccc(C)cc2)ccc1C(=O)NC.
What is the InChIKey of ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate?
The InChIKey is ICTYQKNAZSPDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4S/c1-4-42-34(39)16-6-5-11-23-43-33-15-10-9-13-29(33)32-24-27(21-22-31(32)35(40)37-3)38-36(41)30-14-8-7-12-28(30)26-19-17-25(2)18-20-26/h7-10,12-15,17-22,24H,4-6,11,16,23H2,1-3H3,(H,37,40)(H,38,41).
What are the key properties of ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate?
ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate has a molecular weight of 594.78 g/mol, XLogP of 8.16, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[2-(methylcarbamoyl)-5-[[2-(4-methylphenyl)benzoyl]amino]phenyl]phenyl]sulfanylhexanoate is sourced from PubChem (CID 22010595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).