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

C30H42FN3O4S — CID 125050659

IUPAC(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H42FN3O4S/c1-4-23-15-19-27(20-16-23)34(39(3,37)38)21-9-12-29(35)33(22-24-13-17-25(31)18-14-24)28(5-2)30(36)32-26-10-7-6-8-11-26/h13-20,26,28H,4-12,21-22H2,1-3H3,(H,32,36)/t28-/m1/s1
InChIKeyFEWNVKREYZZOSS-MUUNZHRXSA-N
MW559.75 g/mol
LogP5.19
Rot. Bonds13

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

(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 125050659) has the molecular formula C30H42FN3O4S and a molecular weight of 559.75 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID125050659
Molecular FormulaC30H42FN3O4S
Molecular Weight559.75 g/mol
Exact Mass559.29
IUPAC Name(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H42FN3O4S/c1-4-23-15-19-27(20-16-23)34(39(3,37)38)21-9-12-29(35)33(22-24-13-17-25(31)18-14-24)28(5-2)30(36)32-26-10-7-6-8-11-26/h13-20,26,28H,4-12,21-22H2,1-3H3,(H,32,36)/t28-/m1/s1
InChIKeyFEWNVKREYZZOSS-MUUNZHRXSA-N
XLogP5.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-N-cyclohexyl-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100547011
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548459
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
2-[(4-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132627277
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782
(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056650
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132633577
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
(2S)-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582944

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 125050659) is (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is FEWNVKREYZZOSS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H42FN3O4S/c1-4-23-15-19-27(20-16-23)34(39(3,37)38)21-9-12-29(35)33(22-24-13-17-25(31)18-14-24)28(5-2)30(36)32-26-10-7-6-8-11-26/h13-20,26,28H,4-12,21-22H2,1-3H3,(H,32,36)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 559.75 g/mol, XLogP of 5.19, 13 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-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 125050659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).