2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

C27H37Cl2N3O5S — CID 132747599

IUPAC2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O5S/c1-6-25(27(34)30-17-19(2)3)31(18-20-12-13-21(28)15-24(20)29)26(33)11-8-14-32(38(5,35)36)22-9-7-10-23(16-22)37-4/h7,9-10,12-13,15-16,19,25H,6,8,11,14,17-18H2,1-5H3,(H,30,34)
InChIKeyYYLLAAILSSHPMR-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.13
Rot. Bonds14

About 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide

2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132747599) has the molecular formula C27H37Cl2N3O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132747599
Molecular FormulaC27H37Cl2N3O5S
Molecular Weight586.58 g/mol
Exact Mass585.18
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O5S/c1-6-25(27(34)30-17-19(2)3)31(18-20-12-13-21(28)15-24(20)29)26(33)11-8-14-32(38(5,35)36)22-9-7-10-23(16-22)37-4/h7,9-10,12-13,15-16,19,25H,6,8,11,14,17-18H2,1-5H3,(H,30,34)
InChIKeyYYLLAAILSSHPMR-UHFFFAOYSA-N
XLogP5.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132744088
2-[(4-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132739013
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501641
N-[(2-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132735628
(2S)-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569979
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125111005
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100687712
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696736
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132744089
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740634
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132687173
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687165

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide (CID 132747599) is 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is YYLLAAILSSHPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O5S/c1-6-25(27(34)30-17-19(2)3)31(18-20-12-13-21(28)15-24(20)29)26(33)11-8-14-32(38(5,35)36)22-9-7-10-23(16-22)37-4/h7,9-10,12-13,15-16,19,25H,6,8,11,14,17-18H2,1-5H3,(H,30,34).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 586.58 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132747599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).