N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O5S — CID 133236299

IUPACN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C32H41N3O5S/c1-4-6-22-33-32(37)30(23-26-10-8-7-9-11-26)35(24-27-12-17-28(40-3)18-13-27)31(36)21-16-25-14-19-29(20-15-25)41(38,39)34-5-2/h7-15,17-20,30,34H,4-6,16,21-24H2,1-3H3,(H,33,37)
InChIKeyWBVXSSWOLGGBNZ-UHFFFAOYSA-N
MW579.76 g/mol
LogP4.48
Rot. Bonds16

About N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133236299) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133236299
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC NameN-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1
InChIInChI=1S/C32H41N3O5S/c1-4-6-22-33-32(37)30(23-26-10-8-7-9-11-26)35(24-27-12-17-28(40-3)18-13-27)31(36)21-16-25-14-19-29(20-15-25)41(38,39)34-5-2/h7-15,17-20,30,34H,4-6,16,21-24H2,1-3H3,(H,33,37)
InChIKeyWBVXSSWOLGGBNZ-UHFFFAOYSA-N
XLogP4.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214854
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 133213817
2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 133236325
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582024
2-[benzyl(3-phenylpropanoyl)amino]-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 133214141
N-(3-ethoxypropyl)-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 133213319
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100583526
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100602204
N-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258150
N-[1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133236541

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133236299) is N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1.
What is the InChIKey of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is WBVXSSWOLGGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-4-6-22-33-32(37)30(23-26-10-8-7-9-11-26)35(24-27-12-17-28(40-3)18-13-27)31(36)21-16-25-14-19-29(20-15-25)41(38,39)34-5-2/h7-15,17-20,30,34H,4-6,16,21-24H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.76 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-[4-(ethylsulfamoyl)phenyl]propanoyl-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133236299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).