(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

C28H38N2O2S — CID 100542852

IUPAC(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C28H38N2O2S/c1-4-26(28(32)29-24-8-6-5-7-9-24)30(20-23-14-10-21(2)11-15-23)27(31)18-19-33-25-16-12-22(3)13-17-25/h10-17,24,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyORQUOSZMNMHEAY-AREMUKBSSA-N
MW466.69 g/mol
LogP6.04
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (PubChem CID 100542852) has the molecular formula C28H38N2O2S and a molecular weight of 466.69 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
PubChem CID100542852
Molecular FormulaC28H38N2O2S
Molecular Weight466.69 g/mol
Exact Mass466.27
IUPAC Name(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C28H38N2O2S/c1-4-26(28(32)29-24-8-6-5-7-9-24)30(20-23-14-10-21(2)11-15-23)27(31)18-19-33-25-16-12-22(3)13-17-25/h10-17,24,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1
InChIKeyORQUOSZMNMHEAY-AREMUKBSSA-N
XLogP6.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 56.04
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
(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
N-cyclopentyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611644
(2S)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclohexylbutanamide
CID 100549599
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]butanamide
CID 100546698
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
(2R)-2-[benzyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 100522257
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132611947
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (CID 100542852) is (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
The InChIKey is ORQUOSZMNMHEAY-AREMUKBSSA-N. The full InChI is InChI=1S/C28H38N2O2S/c1-4-26(28(32)29-24-8-6-5-7-9-24)30(20-23-14-10-21(2)11-15-23)27(31)18-19-33-25-16-12-22(3)13-17-25/h10-17,24,26H,4-9,18-20H2,1-3H3,(H,29,32)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide has a molecular weight of 466.69 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is sourced from PubChem (CID 100542852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).