(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H38FN3O4S — CID 100567916

IUPAC(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1
InChIKeyAXEUBIJMBKNUIM-AREMUKBSSA-N
MW531.69 g/mol
LogP4.63
Rot. Bonds12

About (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100567916) has the molecular formula C28H38FN3O4S and a molecular weight of 531.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100567916
Molecular FormulaC28H38FN3O4S
Molecular Weight531.69 g/mol
Exact Mass531.26
IUPAC Name(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1
InChIKeyAXEUBIJMBKNUIM-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

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(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-(N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 132626616
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100568438
N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132626217
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132623938
(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100567916) is (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is AXEUBIJMBKNUIM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38FN3O4S/c1-3-26(28(34)30-24-11-6-4-7-12-24)31(21-22-16-18-23(29)19-17-22)27(33)15-10-20-32(37(2,35)36)25-13-8-5-9-14-25/h5,8-9,13-14,16-19,24,26H,3-4,6-7,10-12,15,20-21H2,1-2H3,(H,30,34)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide 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)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).