(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide

C26H33ClN2O2S — CID 100522400

IUPAC(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-14-7-4-8-15-23)29(17-20-10-5-3-6-11-20)25(30)19-32-18-21-12-9-13-22(27)16-21/h3,5-6,9-13,16,23-24H,2,4,7-8,14-15,17-19H2,1H3,(H,28,31)/t24-/m1/s1
InChIKeyDDGJTPFGZNMLOE-XMMPIXPASA-N
MW473.08 g/mol
LogP5.83
Rot. Bonds10

About (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide

(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide (PubChem CID 100522400) has the molecular formula C26H33ClN2O2S and a molecular weight of 473.08 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
PubChem CID100522400
Molecular FormulaC26H33ClN2O2S
Molecular Weight473.08 g/mol
Exact Mass472.20
IUPAC Name(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-14-7-4-8-15-23)29(17-20-10-5-3-6-11-20)25(30)19-32-18-21-12-9-13-22(27)16-21/h3,5-6,9-13,16,23-24H,2,4,7-8,14-15,17-19H2,1H3,(H,28,31)/t24-/m1/s1
InChIKeyDDGJTPFGZNMLOE-XMMPIXPASA-N
XLogP5.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.08
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100535863
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132615837
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100601673
2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248188
(2S)-2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100595313
(2R)-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylpropanamide
CID 100548797
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633465
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100569619
2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132665917
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536785
2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentylpropanamide
CID 133197959
2-[(3-bromophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252812

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide (CID 100522400) is (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DDGJTPFGZNMLOE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33ClN2O2S/c1-2-24(26(31)28-23-14-7-4-8-15-23)29(17-20-10-5-3-6-11-20)25(30)19-32-18-21-12-9-13-22(27)16-21/h3,5-6,9-13,16,23-24H,2,4,7-8,14-15,17-19H2,1H3,(H,28,31)/t24-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide has a molecular weight of 473.08 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100522400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).