(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

C26H35N3O4S — CID 125058993

IUPAC(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-20-14-16-22(17-15-20)18-28(21(2)26(31)27-23-10-6-4-7-11-23)25(30)19-29(34(3,32)33)24-12-8-5-9-13-24/h5,8-9,12-17,21,23H,4,6-7,10-11,18-19H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyPJDBMAMOEPOKNU-OAQYLSRUSA-N
MW485.65 g/mol
LogP3.63
Rot. Bonds9

About (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 125058993) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID125058993
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-20-14-16-22(17-15-20)18-28(21(2)26(31)27-23-10-6-4-7-11-23)25(30)19-29(34(3,32)33)24-12-8-5-9-13-24/h5,8-9,12-17,21,23H,4,6-7,10-11,18-19H2,1-3H3,(H,27,31)/t21-/m1/s1
InChIKeyPJDBMAMOEPOKNU-OAQYLSRUSA-N
XLogP3.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125074381
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062548
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132629385
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
(2R)-N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125054651
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619632
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
CID 125057886
(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
(2R)-N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057892

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (CID 125058993) is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is PJDBMAMOEPOKNU-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-20-14-16-22(17-15-20)18-28(21(2)26(31)27-23-10-6-4-7-11-23)25(30)19-29(34(3,32)33)24-12-8-5-9-13-24/h5,8-9,12-17,21,23H,4,6-7,10-11,18-19H2,1-3H3,(H,27,31)/t21-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 485.65 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125058993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).