N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

C29H40FN3O4S — CID 132626212

IUPACN-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O4S/c1-3-26(29(35)31-24-15-8-5-9-16-24)32(22-20-23-13-6-4-7-14-23)28(34)19-12-21-33(38(2,36)37)27-18-11-10-17-25(27)30/h4,6-7,10-11,13-14,17-18,24,26H,3,5,8-9,12,15-16,19-22H2,1-2H3,(H,31,35)
InChIKeyYLHKGZPLYNWPIT-UHFFFAOYSA-N
MW545.72 g/mol
LogP4.67
Rot. Bonds13

About N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide

N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132626212) has the molecular formula C29H40FN3O4S and a molecular weight of 545.72 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132626212
Molecular FormulaC29H40FN3O4S
Molecular Weight545.72 g/mol
Exact Mass545.27
IUPAC NameN-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C29H40FN3O4S/c1-3-26(29(35)31-24-15-8-5-9-16-24)32(22-20-23-13-6-4-7-14-23)28(34)19-12-21-33(38(2,36)37)27-18-11-10-17-25(27)30/h4,6-7,10-11,13-14,17-18,24,26H,3,5,8-9,12,15-16,19-22H2,1-2H3,(H,31,35)
InChIKeyYLHKGZPLYNWPIT-UHFFFAOYSA-N
XLogP4.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
(2R)-N-cyclohexyl-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608121
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100608172
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 132628914
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132623254
N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132630532
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125103574

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 132626212) is N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is YLHKGZPLYNWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O4S/c1-3-26(29(35)31-24-15-8-5-9-16-24)32(22-20-23-13-6-4-7-14-23)28(34)19-12-21-33(38(2,36)37)27-18-11-10-17-25(27)30/h4,6-7,10-11,13-14,17-18,24,26H,3,5,8-9,12,15-16,19-22H2,1-2H3,(H,31,35).
What are the key properties of N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 545.72 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132626212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).