N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C34H41Cl2N3O4S — CID 133261242

IUPACN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C34H41Cl2N3O4S/c1-24-12-9-19-31(25(24)2)39(44(3,42)43)21-11-20-33(40)38(23-28-29(35)17-10-18-30(28)36)32(22-26-13-5-4-6-14-26)34(41)37-27-15-7-8-16-27/h4-6,9-10,12-14,17-19,27,32H,7-8,11,15-16,20-23H2,1-3H3,(H,37,41)
InChIKeyFIYAZYATYGXCGL-UHFFFAOYSA-N
MW658.69 g/mol
LogP6.86
Rot. Bonds13

About N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 133261242) has the molecular formula C34H41Cl2N3O4S and a molecular weight of 658.69 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID133261242
Molecular FormulaC34H41Cl2N3O4S
Molecular Weight658.69 g/mol
Exact Mass657.22
IUPAC NameN-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C
InChIInChI=1S/C34H41Cl2N3O4S/c1-24-12-9-19-31(25(24)2)39(44(3,42)43)21-11-20-33(40)38(23-28-29(35)17-10-18-30(28)36)32(22-26-13-5-4-6-14-26)34(41)37-27-15-7-8-16-27/h4-6,9-10,12-14,17-19,27,32H,7-8,11,15-16,20-23H2,1-3H3,(H,37,41)
InChIKeyFIYAZYATYGXCGL-UHFFFAOYSA-N
XLogP6.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133212578
N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100663368
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125104316
N-[(4-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125103235
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100540354
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133261078
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 125100883
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125087367
N-[(3-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133177520
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125086017
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125088116

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 133261242) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is Cc1cccc(N(CCCC(=O)N(Cc2c(Cl)cccc2Cl)C(Cc2ccccc2)C(=O)NC2CCCC2)S(C)(=O)=O)c1C.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FIYAZYATYGXCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N3O4S/c1-24-12-9-19-31(25(24)2)39(44(3,42)43)21-11-20-33(40)38(23-28-29(35)17-10-18-30(28)36)32(22-26-13-5-4-6-14-26)34(41)37-27-15-7-8-16-27/h4-6,9-10,12-14,17-19,27,32H,7-8,11,15-16,20-23H2,1-3H3,(H,37,41).
What are the key properties of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 658.69 g/mol, XLogP of 6.86, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133261242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).