2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

C29H40ClN3O4S — CID 132628928

IUPAC2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-5-27(29(35)31-24-12-7-8-13-24)32(20-23-11-6-9-14-26(23)30)28(34)15-10-16-33(38(4,36)37)25-18-21(2)17-22(3)19-25/h6,9,11,14,17-19,24,27H,5,7-8,10,12-13,15-16,20H2,1-4H3,(H,31,35)
InChIKeySCMKCDLVZGZHGK-UHFFFAOYSA-N
MW562.18 g/mol
LogP5.37
Rot. Bonds12

About 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide

2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (PubChem CID 132628928) has the molecular formula C29H40ClN3O4S and a molecular weight of 562.18 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
PubChem CID132628928
Molecular FormulaC29H40ClN3O4S
Molecular Weight562.18 g/mol
Exact Mass561.24
IUPAC Name2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H40ClN3O4S/c1-5-27(29(35)31-24-12-7-8-13-24)32(20-23-11-6-9-14-26(23)30)28(34)15-10-16-33(38(4,36)37)25-18-21(2)17-22(3)19-25/h6,9,11,14,17-19,24,27H,5,7-8,10,12-13,15-16,20H2,1-4H3,(H,31,35)
InChIKeySCMKCDLVZGZHGK-UHFFFAOYSA-N
XLogP5.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810
N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738464
2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132632664
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
(2S)-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100553393
(2S)-2-[(2-chlorophenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-cyclohexylbutanamide
CID 100555131
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125049554
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132632480
(2R)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100534568
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100587342
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125089455

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide (CID 132628928) is 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
The InChIKey is SCMKCDLVZGZHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O4S/c1-5-27(29(35)31-24-12-7-8-13-24)32(20-23-11-6-9-14-26(23)30)28(34)15-10-16-33(38(4,36)37)25-18-21(2)17-22(3)19-25/h6,9,11,14,17-19,24,27H,5,7-8,10,12-13,15-16,20H2,1-4H3,(H,31,35).
What are the key properties of 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide?
2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide has a molecular weight of 562.18 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132628928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).