N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C29H41N3O6S — CID 132628494

IUPACN-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C29H41N3O6S/c1-5-25(29(34)30-23-14-10-7-11-15-23)31(19-18-22-12-8-6-9-13-22)28(33)21-32(39(4,35)36)26-17-16-24(37-2)20-27(26)38-3/h6,8-9,12-13,16-17,20,23,25H,5,7,10-11,14-15,18-19,21H2,1-4H3,(H,30,34)
InChIKeyJHPQAEXJLJVBBN-UHFFFAOYSA-N
MW559.73 g/mol
LogP3.77
Rot. Bonds13

About N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132628494) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132628494
Molecular FormulaC29H41N3O6S
Molecular Weight559.73 g/mol
Exact Mass559.27
IUPAC NameN-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O
InChIInChI=1S/C29H41N3O6S/c1-5-25(29(34)30-23-14-10-7-11-15-23)31(19-18-22-12-8-6-9-13-22)28(33)21-32(39(4,35)36)26-17-16-24(37-2)20-27(26)38-3/h6,8-9,12-13,16-17,20,23,25H,5,7,10-11,14-15,18-19,21H2,1-4H3,(H,30,34)
InChIKeyJHPQAEXJLJVBBN-UHFFFAOYSA-N
XLogP3.77
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604095
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132631054
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132625901
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 132629617
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132627658
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100578190
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680689
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132730893
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602409
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132628494) is N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is JHPQAEXJLJVBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-5-25(29(34)30-23-14-10-7-11-15-23)31(19-18-22-12-8-6-9-13-22)28(33)21-32(39(4,35)36)26-17-16-24(37-2)20-27(26)38-3/h6,8-9,12-13,16-17,20,23,25H,5,7,10-11,14-15,18-19,21H2,1-4H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 559.73 g/mol, XLogP of 3.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132628494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).