(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide

C27H35ClN2O2S — CID 100549599

IUPAC(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-22-10-5-4-6-11-22)30(19-21-9-7-8-12-24(21)28)26(31)17-18-33-23-15-13-20(2)14-16-23/h7-9,12-16,22,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyFLAPJQPQPKXMPI-VWLOTQADSA-N
MW487.11 g/mol
LogP6.39
Rot. Bonds10

About (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide

(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide (PubChem CID 100549599) has the molecular formula C27H35ClN2O2S and a molecular weight of 487.11 g/mol. Its IUPAC name is (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
PubChem CID100549599
Molecular FormulaC27H35ClN2O2S
Molecular Weight487.11 g/mol
Exact Mass486.21
IUPAC Name(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-22-10-5-4-6-11-22)30(19-21-9-7-8-12-24(21)28)26(31)17-18-33-23-15-13-20(2)14-16-23/h7-9,12-16,22,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1
InChIKeyFLAPJQPQPKXMPI-VWLOTQADSA-N
XLogP6.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100542813
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
2-[(2-chlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-cyclopentylbutanamide
CID 132615589
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247520
2-[(2-chlorophenyl)methyl-propanoylamino]-N-cyclohexylbutanamide
CID 132761965
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100528825
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100594617
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
2-[[2-(4-chlorophenyl)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132614247
2-[(2-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-cyclopentylbutanamide
CID 132610488
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide (CID 100549599) is (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide?
The InChIKey is FLAPJQPQPKXMPI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-22-10-5-4-6-11-22)30(19-21-9-7-8-12-24(21)28)26(31)17-18-33-23-15-13-20(2)14-16-23/h7-9,12-16,22,25H,3-6,10-11,17-19H2,1-2H3,(H,29,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide?
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide has a molecular weight of 487.11 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100549599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).