(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

C27H34ClFN2O2S — CID 100601923

IUPAC(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C27H34ClFN2O2S/c1-2-25(27(33)30-21-12-7-4-8-13-21)31(17-16-20-10-5-3-6-11-20)26(32)19-34-18-22-23(28)14-9-15-24(22)29/h3,5-6,9-11,14-15,21,25H,2,4,7-8,12-13,16-19H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyMTJUIHVDMYFYAE-VWLOTQADSA-N
MW505.10 g/mol
LogP6.01
Rot. Bonds11

About (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide

(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (PubChem CID 100601923) has the molecular formula C27H34ClFN2O2S and a molecular weight of 505.10 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
PubChem CID100601923
Molecular FormulaC27H34ClFN2O2S
Molecular Weight505.10 g/mol
Exact Mass504.20
IUPAC Name(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl
InChIInChI=1S/C27H34ClFN2O2S/c1-2-25(27(33)30-21-12-7-4-8-13-21)31(17-16-20-10-5-3-6-11-20)26(32)19-34-18-22-23(28)14-9-15-24(22)29/h3,5-6,9-11,14-15,21,25H,2,4,7-8,12-13,16-19H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyMTJUIHVDMYFYAE-VWLOTQADSA-N
XLogP6.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517182
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628528
N-butan-2-yl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132724659
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132615841
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132620195
(2S)-N-cyclohexyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100608397
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177579
N-cyclohexyl-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132615014
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide (CID 100601923) is (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CSCc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
The InChIKey is MTJUIHVDMYFYAE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34ClFN2O2S/c1-2-25(27(33)30-21-12-7-4-8-13-21)31(17-16-20-10-5-3-6-11-20)26(32)19-34-18-22-23(28)14-9-15-24(22)29/h3,5-6,9-11,14-15,21,25H,2,4,7-8,12-13,16-19H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide?
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide has a molecular weight of 505.10 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100601923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).