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

C27H35ClN2O2S — CID 100542813

IUPAC(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-23-7-5-4-6-8-23)30(19-21-11-9-20(2)10-12-21)26(31)17-18-33-24-15-13-22(28)14-16-24/h9-16,23,25H,3-8,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyPQHONBCNXCJLFC-RUZDIDTESA-N
MW487.11 g/mol
LogP6.39
Rot. Bonds10

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

(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100542813) has the molecular formula C27H35ClN2O2S and a molecular weight of 487.11 g/mol. Its IUPAC name is (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100542813
Molecular FormulaC27H35ClN2O2S
Molecular Weight487.11 g/mol
Exact Mass486.21
IUPAC Name(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-23-7-5-4-6-8-23)30(19-21-11-9-20(2)10-12-21)26(31)17-18-33-24-15-13-22(28)14-16-24/h9-16,23,25H,3-8,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1
InChIKeyPQHONBCNXCJLFC-RUZDIDTESA-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)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100594617
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 132618483
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
CID 100549599
2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-cyclohexylpropanamide
CID 132618490
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100600689
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
4-(4-chlorophenyl)sulfanyl-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132615896
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100542813) is (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is PQHONBCNXCJLFC-RUZDIDTESA-N. The full InChI is InChI=1S/C27H35ClN2O2S/c1-3-25(27(32)29-23-7-5-4-6-8-23)30(19-21-11-9-20(2)10-12-21)26(31)17-18-33-24-15-13-22(28)14-16-24/h9-16,23,25H,3-8,17-19H2,1-2H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]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 (2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100542813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).