N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C28H39N3O4S — CID 132621147

IUPACN-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H39N3O4S/c1-21-15-16-22(2)26(19-21)31(36(4,34)35)20-27(32)30(18-17-24-11-7-5-8-12-24)23(3)28(33)29-25-13-9-6-10-14-25/h5,7-8,11-12,15-16,19,23,25H,6,9-10,13-14,17-18,20H2,1-4H3,(H,29,33)
InChIKeyQYYBVTRJUYSLBC-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.98
Rot. Bonds10

About N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132621147) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132621147
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC NameN-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C28H39N3O4S/c1-21-15-16-22(2)26(19-21)31(36(4,34)35)20-27(32)30(18-17-24-11-7-5-8-12-24)23(3)28(33)29-25-13-9-6-10-14-25/h5,7-8,11-12,15-16,19,23,25H,6,9-10,13-14,17-18,20H2,1-4H3,(H,29,33)
InChIKeyQYYBVTRJUYSLBC-UHFFFAOYSA-N
XLogP3.98
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062723
(2R)-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 125053829
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
(2R)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100524277
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518398
N-cyclopentyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132615646
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125093646
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylpropanamide
CID 132634795
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125050392
2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132624261
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132621147) is N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is Cc1ccc(C)c(N(CC(=O)N(CCc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is QYYBVTRJUYSLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c1-21-15-16-22(2)26(19-21)31(36(4,34)35)20-27(32)30(18-17-24-11-7-5-8-12-24)23(3)28(33)29-25-13-9-6-10-14-25/h5,7-8,11-12,15-16,19,23,25H,6,9-10,13-14,17-18,20H2,1-4H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 513.70 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132621147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).