(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

C28H38N2O2S — CID 100608397

IUPAC(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(18-17-23-12-6-4-7-13-23)27(31)21-33-20-24-14-10-11-22(2)19-24/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyWJKOGDZRVZSSTR-SANMLTNESA-N
MW466.69 g/mol
LogP5.53
Rot. Bonds11

About (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 100608397) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID100608397
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(18-17-23-12-6-4-7-13-23)27(31)21-33-20-24-14-10-11-22(2)19-24/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyWJKOGDZRVZSSTR-SANMLTNESA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132615014
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
N-cyclopentyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132613221
(2S)-N-cyclohexyl-2-[[2-(3-methylphenyl)acetyl]-(2-phenylethyl)amino]butanamide
CID 100608811
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132615841
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 100516935
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132714304
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2R)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100593725

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (CID 100608397) is (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is WJKOGDZRVZSSTR-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-15-8-5-9-16-25)30(18-17-23-12-6-4-7-13-23)27(31)21-33-20-24-14-10-11-22(2)19-24/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20-21H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 466.69 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 100608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).