(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C26H35N3O4S — CID 100518262

IUPAC(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H35N3O4S/c1-21(26(31)27-23-14-8-4-9-15-23)28(19-18-22-12-6-3-7-13-22)25(30)20-29(34(2,32)33)24-16-10-5-11-17-24/h3,5-7,10-13,16-17,21,23H,4,8-9,14-15,18-20H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyLLCAZDRVRCQHHX-NRFANRHFSA-N
MW485.65 g/mol
LogP3.36
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 100518262) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID100518262
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H35N3O4S/c1-21(26(31)27-23-14-8-4-9-15-23)28(19-18-22-12-6-3-7-13-22)25(30)20-29(34(2,32)33)24-16-10-5-11-17-24/h3,5-7,10-13,16-17,21,23H,4,8-9,14-15,18-20H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyLLCAZDRVRCQHHX-NRFANRHFSA-N
XLogP3.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132625430
(2R)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055335
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062723
N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]-(2-phenylethyl)amino]propanamide
CID 132621330
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
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100518398
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132623886

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 100518262) is (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is LLCAZDRVRCQHHX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-21(26(31)27-23-14-8-4-9-15-23)28(19-18-22-12-6-3-7-13-22)25(30)20-29(34(2,32)33)24-16-10-5-11-17-24/h3,5-7,10-13,16-17,21,23H,4,8-9,14-15,18-20H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 485.65 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 100518262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).