(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide

C26H34FN3O4S — CID 100564611

IUPAC(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H34FN3O4S/c1-3-24(26(32)28-22-10-6-4-7-11-22)29(18-20-14-16-21(27)17-15-20)25(31)19-30(35(2,33)34)23-12-8-5-9-13-23/h5,8-9,12-17,22,24H,3-4,6-7,10-11,18-19H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKeyMZAAGUVWHGEMTQ-DEOSSOPVSA-N
MW503.64 g/mol
LogP3.85
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 100564611) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID100564611
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC Name(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H34FN3O4S/c1-3-24(26(32)28-22-10-6-4-7-11-22)29(18-20-14-16-21(27)17-15-20)25(31)19-30(35(2,33)34)23-12-8-5-9-13-23/h5,8-9,12-17,22,24H,3-4,6-7,10-11,18-19H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKeyMZAAGUVWHGEMTQ-DEOSSOPVSA-N
XLogP3.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132617494
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100545126
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252565
(2R)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566653
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100566642
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100565816
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100564892
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100567916
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100564971
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 132626221
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563590
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132621782

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide (CID 100564611) is (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is MZAAGUVWHGEMTQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c1-3-24(26(32)28-22-10-6-4-7-11-22)29(18-20-14-16-21(27)17-15-20)25(31)19-30(35(2,33)34)23-12-8-5-9-13-23/h5,8-9,12-17,22,24H,3-4,6-7,10-11,18-19H2,1-2H3,(H,28,32)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 503.64 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100564611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).