N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

C27H36FN3O4S — CID 132621742

IUPACN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O4S/c1-20-9-4-7-12-25(20)31(36(3,34)35)18-8-13-26(32)30(19-22-14-16-23(28)17-15-22)21(2)27(33)29-24-10-5-6-11-24/h4,7,9,12,14-17,21,24H,5-6,8,10-11,13,18-19H2,1-3H3,(H,29,33)
InChIKeyDLIVDHHSJDGYES-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.16
Rot. Bonds11

About N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132621742) has the molecular formula C27H36FN3O4S and a molecular weight of 517.67 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132621742
Molecular FormulaC27H36FN3O4S
Molecular Weight517.67 g/mol
Exact Mass517.24
IUPAC NameN-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O4S/c1-20-9-4-7-12-25(20)31(36(3,34)35)18-8-13-26(32)30(19-22-14-16-23(28)17-15-22)21(2)27(33)29-24-10-5-6-11-24/h4,7,9,12,14-17,21,24H,5-6,8,10-11,13,18-19H2,1-3H3,(H,29,33)
InChIKeyDLIVDHHSJDGYES-UHFFFAOYSA-N
XLogP4.16
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132626208
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133252753
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100500657
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133198468
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125056745
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125081698
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125054774
(2S)-N-cyclohexyl-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548281
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133196398
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 132621742) is N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is Cc1ccccc1N(CCCC(=O)N(Cc1ccc(F)cc1)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is DLIVDHHSJDGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O4S/c1-20-9-4-7-12-25(20)31(36(3,34)35)18-8-13-26(32)30(19-22-14-16-23(28)17-15-22)21(2)27(33)29-24-10-5-6-11-24/h4,7,9,12,14-17,21,24H,5-6,8,10-11,13,18-19H2,1-3H3,(H,29,33).
What are the key properties of N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 517.67 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132621742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).