(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide

C28H36Cl2N2O2S — CID 100576173

IUPAC(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C28H36Cl2N2O2S/c1-4-26(28(34)31-23-8-6-5-7-9-23)32(16-21-10-11-24(29)25(30)15-21)27(33)18-35-17-22-13-19(2)12-20(3)14-22/h10-15,23,26H,4-9,16-18H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyYYCWFJFZRDETQG-AREMUKBSSA-N
MW535.58 g/mol
LogP7.10
Rot. Bonds10

About (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide

(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100576173) has the molecular formula C28H36Cl2N2O2S and a molecular weight of 535.58 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100576173
Molecular FormulaC28H36Cl2N2O2S
Molecular Weight535.58 g/mol
Exact Mass534.19
IUPAC Name(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1
InChIInChI=1S/C28H36Cl2N2O2S/c1-4-26(28(34)31-23-8-6-5-7-9-23)32(16-21-10-11-24(29)25(30)15-21)27(33)18-35-17-22-13-19(2)12-20(3)14-22/h10-15,23,26H,4-9,16-18H2,1-3H3,(H,31,34)/t26-/m1/s1
InChIKeyYYCWFJFZRDETQG-AREMUKBSSA-N
XLogP7.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100581861
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132622581
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100576234
(2S)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100535102
(2S)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 100576077
(2R)-N-cyclohexyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100588573
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628981
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
N-cyclohexyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132622253
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535841
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2S)-2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100580711

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100576173) is (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1cc(C)cc(C)c1.
What is the InChIKey of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is YYCWFJFZRDETQG-AREMUKBSSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2S/c1-4-26(28(34)31-23-8-6-5-7-9-23)32(16-21-10-11-24(29)25(30)15-21)27(33)18-35-17-22-13-19(2)12-20(3)14-22/h10-15,23,26H,4-9,16-18H2,1-3H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide?
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 535.58 g/mol, XLogP of 7.10, 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-[(3,4-dichlorophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100576173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).