(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C26H32Cl2N2O2S — CID 100569619

IUPAC(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C26H32Cl2N2O2S/c1-2-24(26(32)29-22-11-7-4-8-12-22)30(16-20-13-14-21(27)15-23(20)28)25(31)18-33-17-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22,24H,2,4,7-8,11-12,16-18H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyOTOVQOOCSGSTQC-XMMPIXPASA-N
MW507.53 g/mol
LogP6.48
Rot. Bonds10

About (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100569619) has the molecular formula C26H32Cl2N2O2S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100569619
Molecular FormulaC26H32Cl2N2O2S
Molecular Weight507.53 g/mol
Exact Mass506.16
IUPAC Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1
InChIInChI=1S/C26H32Cl2N2O2S/c1-2-24(26(32)29-22-11-7-4-8-12-22)30(16-20-13-14-21(27)15-23(20)28)25(31)18-33-17-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22,24H,2,4,7-8,11-12,16-18H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyOTOVQOOCSGSTQC-XMMPIXPASA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132628981
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648682
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133250927
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132612519
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253478
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528709
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-(3-phenylpropanoyl)amino]butanamide
CID 132616133
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
(2S)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569964
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133253474
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100648728

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100569619) is (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccccc1.
What is the InChIKey of (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is OTOVQOOCSGSTQC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32Cl2N2O2S/c1-2-24(26(32)29-22-11-7-4-8-12-22)30(16-20-13-14-21(27)15-23(20)28)25(31)18-33-17-19-9-5-3-6-10-19/h3,5-6,9-10,13-15,22,24H,2,4,7-8,11-12,16-18H2,1H3,(H,29,32)/t24-/m1/s1.
What are the key properties of (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 507.53 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100569619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).