2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C33H43N3O5S2 — CID 132754925

IUPAC2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H43N3O5S2/c1-6-29(33(38)34-23-25(3)4)35(22-21-26-13-9-8-10-14-26)32(37)24-36(30-15-11-12-16-31(30)41-7-2)43(39,40)28-19-17-27(42-5)18-20-28/h8-20,25,29H,6-7,21-24H2,1-5H3,(H,34,38)
InChIKeyLUWYMPIGUFMOIG-UHFFFAOYSA-N
MW625.86 g/mol
LogP5.62
Rot. Bonds16

About 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 132754925) has the molecular formula C33H43N3O5S2 and a molecular weight of 625.86 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID132754925
Molecular FormulaC33H43N3O5S2
Molecular Weight625.86 g/mol
Exact Mass625.26
IUPAC Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C33H43N3O5S2/c1-6-29(33(38)34-23-25(3)4)35(22-21-26-13-9-8-10-14-26)32(37)24-36(30-15-11-12-16-31(30)41-7-2)43(39,40)28-19-17-27(42-5)18-20-28/h8-20,25,29H,6-7,21-24H2,1-5H3,(H,34,38)
InChIKeyLUWYMPIGUFMOIG-UHFFFAOYSA-N
XLogP5.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065999
2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132749382
(2S)-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100512390
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
(2S)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744337
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125106312
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125079789
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125066484
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125080493
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125086517
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225472
(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 132754925) is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NCC(C)C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is LUWYMPIGUFMOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O5S2/c1-6-29(33(38)34-23-25(3)4)35(22-21-26-13-9-8-10-14-26)32(37)24-36(30-15-11-12-16-31(30)41-7-2)43(39,40)28-19-17-27(42-5)18-20-28/h8-20,25,29H,6-7,21-24H2,1-5H3,(H,34,38).
What are the key properties of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 625.86 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132754925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).