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

C29H41N3O5S — CID 132625901

IUPACN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-10-7-11-17-24)31(21-20-23-14-8-6-9-15-23)28(33)22-32(38(3,35)36)26-18-12-13-19-27(26)37-5-2/h6,8-9,12-15,18-19,24-25H,4-5,7,10-11,16-17,20-22H2,1-3H3,(H,30,34)
InChIKeyPIPREHIRYGVGNC-UHFFFAOYSA-N
MW543.73 g/mol
LogP4.15
Rot. Bonds13

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

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132625901) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132625901
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC NameN-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-10-7-11-17-24)31(21-20-23-14-8-6-9-15-23)28(33)22-32(38(3,35)36)26-18-12-13-19-27(26)37-5-2/h6,8-9,12-15,18-19,24-25H,4-5,7,10-11,16-17,20-22H2,1-3H3,(H,30,34)
InChIKeyPIPREHIRYGVGNC-UHFFFAOYSA-N
XLogP4.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 100608059
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100604340
N-cyclopentyl-2-[2-phenylethyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132633517
N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132628494
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604095
(2R)-N-cyclohexyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604433
(2S)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605093
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625902
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639961
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132627658
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132621568
(2R)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605169

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132625901) is N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCOc1ccccc1N(CC(=O)N(CCc1ccccc1)C(CC)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is PIPREHIRYGVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-4-25(29(34)30-24-16-10-7-11-17-24)31(21-20-23-14-8-6-9-15-23)28(33)22-32(38(3,35)36)26-18-12-13-19-27(26)37-5-2/h6,8-9,12-15,18-19,24-25H,4-5,7,10-11,16-17,20-22H2,1-3H3,(H,30,34).
What are the key properties of N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132625901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).