(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C28H38N2O2S — CID 100534017

IUPAC(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-16-8-5-9-17-25)30(20-24-15-11-10-12-22(24)2)27(31)18-19-33-21-23-13-6-4-7-14-23/h4,6-7,10-15,25-26H,3,5,8-9,16-21H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyNHIQNYBFHVPHAI-SANMLTNESA-N
MW466.69 g/mol
LogP5.87
Rot. Bonds11

About (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100534017) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100534017
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1
InChIInChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-16-8-5-9-17-25)30(20-24-15-11-10-12-22(24)2)27(31)18-19-33-21-23-13-6-4-7-14-23/h4,6-7,10-15,25-26H,3,5,8-9,16-21H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyNHIQNYBFHVPHAI-SANMLTNESA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzylsulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132615006
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548401
2-[butanoyl-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132761148
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711
2-[benzyl(3-benzylsulfanylpropanoyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175824
(2S)-2-[benzyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528650
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100533134
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 100580796
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100529084
2-[3-benzylsulfanylpropanoyl-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132615853
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100535102
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100534017) is (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is NHIQNYBFHVPHAI-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-3-26(28(32)29-25-16-8-5-9-17-25)30(20-24-15-11-10-12-22(24)2)27(31)18-19-33-21-23-13-6-4-7-14-23/h4,6-7,10-15,25-26H,3,5,8-9,16-21H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 466.69 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-benzylsulfanylpropanoyl-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100534017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).