(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

C28H38FN3O4S — CID 100526545

IUPAC(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-13-8-5-9-14-24)31(21-22-11-6-4-7-12-22)27(33)15-10-20-32(37(2,35)36)25-18-16-23(29)17-19-25/h4,6-7,11-12,16-19,24,26H,3,5,8-10,13-15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1
InChIKeyZPXDBWYLTXHRFW-AREMUKBSSA-N
MW531.69 g/mol
LogP4.63
Rot. Bonds12

About (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100526545) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100526545
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC Name(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-13-8-5-9-14-24)31(21-22-11-6-4-7-12-22)27(33)15-10-20-32(37(2,35)36)25-18-16-23(29)17-19-25/h4,6-7,11-12,16-19,24,26H,3,5,8-10,13-15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1
InChIKeyZPXDBWYLTXHRFW-AREMUKBSSA-N
XLogP4.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
N-cyclopentyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132623934
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
(2R)-2-[benzyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526314
2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
N-[(4-bromophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133249738
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 100731875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide (CID 100526545) is (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is ZPXDBWYLTXHRFW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-13-8-5-9-14-24)31(21-22-11-6-4-7-12-22)27(33)15-10-20-32(37(2,35)36)25-18-16-23(29)17-19-25/h4,6-7,11-12,16-19,24,26H,3,5,8-10,13-15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 531.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100526545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).