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

C31H45N3O5S — CID 132630532

IUPACN-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H45N3O5S/c1-4-29(31(36)32-26-15-10-7-11-16-26)33(24-22-25-13-8-6-9-14-25)30(35)17-12-23-34(40(3,37)38)27-18-20-28(21-19-27)39-5-2/h6,8-9,13-14,18-21,26,29H,4-5,7,10-12,15-17,22-24H2,1-3H3,(H,32,36)
InChIKeyQKKYBDNKPJIBSQ-UHFFFAOYSA-N
MW571.78 g/mol
LogP4.93
Rot. Bonds15

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

N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (PubChem CID 132630532) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
PubChem CID132630532
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC NameN-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C31H45N3O5S/c1-4-29(31(36)32-26-15-10-7-11-16-26)33(24-22-25-13-8-6-9-14-25)30(35)17-12-23-34(40(3,37)38)27-18-20-28(21-19-27)39-5-2/h6,8-9,13-14,18-21,26,29H,4-5,7,10-12,15-17,22-24H2,1-3H3,(H,32,36)
InChIKeyQKKYBDNKPJIBSQ-UHFFFAOYSA-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

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Related Compounds

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
(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
N-benzyl-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133175866
N-cyclopentyl-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132625496
N-cyclopentyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626780
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606256
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631682
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626212
(2R)-2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100526545
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623161

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide (CID 132630532) is N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is CCOc1ccc(N(CCCC(=O)N(CCc2ccccc2)C(CC)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
The InChIKey is QKKYBDNKPJIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-4-29(31(36)32-26-15-10-7-11-16-26)33(24-22-25-13-8-6-9-14-25)30(35)17-12-23-34(40(3,37)38)27-18-20-28(21-19-27)39-5-2/h6,8-9,13-14,18-21,26,29H,4-5,7,10-12,15-17,22-24H2,1-3H3,(H,32,36).
What are the key properties of N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[4-(4-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 N-cyclohexyl-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).