2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C30H43N3O4S — CID 132625430

IUPAC2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-23(29(35)31-26-14-10-7-11-15-26)32(21-20-24-12-8-6-9-13-24)28(34)22-33(38(5,36)37)27-18-16-25(17-19-27)30(2,3)4/h6,8-9,12-13,16-19,23,26H,7,10-11,14-15,20-22H2,1-5H3,(H,31,35)
InChIKeyLMPZORAUFVILBI-UHFFFAOYSA-N
MW541.76 g/mol
LogP4.66
Rot. Bonds10

About 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 132625430) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID132625430
Molecular FormulaC30H43N3O4S
Molecular Weight541.76 g/mol
Exact Mass541.30
IUPAC Name2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C30H43N3O4S/c1-23(29(35)31-26-14-10-7-11-15-26)32(21-20-24-12-8-6-9-13-24)28(34)22-33(38(5,36)37)27-18-16-25(17-19-27)30(2,3)4/h6,8-9,12-13,16-19,23,26H,7,10-11,14-15,20-22H2,1-5H3,(H,31,35)
InChIKeyLMPZORAUFVILBI-UHFFFAOYSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.76
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-cyclopentyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132615646
(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132621175
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637530
(2R)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055335
N-cyclopentyl-2-[[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132631465
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132622289
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062723
(2S)-2-[3-(4-tert-butylphenyl)propanoyl-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519886
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132623886
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 132625430) is 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is LMPZORAUFVILBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-23(29(35)31-26-14-10-7-11-15-26)32(21-20-24-12-8-6-9-13-24)28(34)22-33(38(5,36)37)27-18-16-25(17-19-27)30(2,3)4/h6,8-9,12-13,16-19,23,26H,7,10-11,14-15,20-22H2,1-5H3,(H,31,35).
What are the key properties of 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 541.76 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132625430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).