N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

C29H41N3O4S — CID 132623253

IUPACN-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-5-27(29(34)30-25-11-6-7-12-25)31(21-24-17-15-22(2)16-18-24)28(33)14-9-19-32(37(4,35)36)26-13-8-10-23(3)20-26/h8,10,13,15-18,20,25,27H,5-7,9,11-12,14,19,21H2,1-4H3,(H,30,34)
InChIKeyIYXXPJTXFKNNIC-UHFFFAOYSA-N
MW527.73 g/mol
LogP4.72
Rot. Bonds12

About N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide

N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132623253) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID132623253
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC NameN-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O4S/c1-5-27(29(34)30-25-11-6-7-12-25)31(21-24-17-15-22(2)16-18-24)28(33)14-9-19-32(37(4,35)36)26-13-8-10-23(3)20-26/h8,10,13,15-18,20,25,27H,5-7,9,11-12,14,19,21H2,1-4H3,(H,30,34)
InChIKeyIYXXPJTXFKNNIC-UHFFFAOYSA-N
XLogP4.72
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548354
(2S)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100544660
(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548459
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309
N-benzyl-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100575344
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
(2R)-N-cyclohexyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547032
N-cyclopentyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132623934
(2R)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548524
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 132623253) is N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is IYXXPJTXFKNNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-5-27(29(34)30-25-11-6-7-12-25)31(21-24-17-15-22(2)16-18-24)28(33)14-9-19-32(37(4,35)36)26-13-8-10-23(3)20-26/h8,10,13,15-18,20,25,27H,5-7,9,11-12,14,19,21H2,1-4H3,(H,30,34).
What are the key properties of N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 527.73 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132623253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).