2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

C29H41N3O5S — CID 132625850

IUPAC2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-9-10-17-24)31(22-23-14-7-6-8-15-23)28(33)20-13-21-32(38(3,35)36)26-18-11-12-19-27(26)37-5-2/h6-8,11-12,14-15,18-19,24-25H,4-5,9-10,13,16-17,20-22H2,1-3H3,(H,30,34)
InChIKeyMANZSOADUBSNCP-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.50
Rot. Bonds14

About 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132625850) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132625850
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-9-10-17-24)31(22-23-14-7-6-8-15-23)28(33)20-13-21-32(38(3,35)36)26-18-11-12-19-27(26)37-5-2/h6-8,11-12,14-15,18-19,24-25H,4-5,9-10,13,16-17,20-22H2,1-3H3,(H,30,34)
InChIKeyMANZSOADUBSNCP-UHFFFAOYSA-N
XLogP4.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100541633
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133247465
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132682624
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132682625
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100581550
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100568438
(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
(2S)-2-[benzyl-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100528059

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (CID 132625850) is 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccccc1)C(CC)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is MANZSOADUBSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-9-10-17-24)31(22-23-14-7-6-8-15-23)28(33)20-13-21-32(38(3,35)36)26-18-11-12-19-27(26)37-5-2/h6-8,11-12,14-15,18-19,24-25H,4-5,9-10,13,16-17,20-22H2,1-3H3,(H,30,34).
What are the key properties of 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 543.73 g/mol, XLogP of 4.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132625850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).