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

C31H45N3O5S — CID 100608059

IUPAC(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O5S/c1-4-27(31(36)32-26-17-10-7-11-18-26)33(24-22-25-15-8-6-9-16-25)30(35)21-14-23-34(40(3,37)38)28-19-12-13-20-29(28)39-5-2/h6,8-9,12-13,15-16,19-20,26-27H,4-5,7,10-11,14,17-18,21-24H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyVSXYXMNBPNNPJY-MHZLTWQESA-N
MW571.78 g/mol
LogP4.93
Rot. Bonds15

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

(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 100608059) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID100608059
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC Name(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C31H45N3O5S/c1-4-27(31(36)32-26-17-10-7-11-18-26)33(24-22-25-15-8-6-9-16-25)30(35)21-14-23-34(40(3,37)38)28-19-12-13-20-29(28)39-5-2/h6,8-9,12-13,15-16,19-20,26-27H,4-5,7,10-11,14,17-18,21-24H2,1-3H3,(H,32,36)/t27-/m0/s1
InChIKeyVSXYXMNBPNNPJY-MHZLTWQESA-N
XLogP4.93
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide with MolForge

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Related Compounds

2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132625850
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626212
(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-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132630532
(2R)-N-cyclopentyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125061578
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100541633
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521315
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-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640231

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 100608059) is (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(CCc1ccccc1)[C@@H](CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is VSXYXMNBPNNPJY-MHZLTWQESA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-4-27(31(36)32-26-17-10-7-11-18-26)33(24-22-25-15-8-6-9-16-25)30(35)21-14-23-34(40(3,37)38)28-19-12-13-20-29(28)39-5-2/h6,8-9,12-13,15-16,19-20,26-27H,4-5,7,10-11,14,17-18,21-24H2,1-3H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide has a molecular weight of 571.78 g/mol, XLogP of 4.93, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100608059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).