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

C23H29ClN2O2S — CID 100536785

IUPAC(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN2O2S/c1-3-13-25-23(28)21(4-2)26(15-18-9-6-5-7-10-18)22(27)17-29-16-19-11-8-12-20(24)14-19/h5-12,14,21H,3-4,13,15-17H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyCICYXHGLNRFOIH-OAQYLSRUSA-N
MW433.02 g/mol
LogP4.91
Rot. Bonds11

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

(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 100536785) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID100536785
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C23H29ClN2O2S/c1-3-13-25-23(28)21(4-2)26(15-18-9-6-5-7-10-18)22(27)17-29-16-19-11-8-12-20(24)14-19/h5-12,14,21H,3-4,13,15-17H2,1-2H3,(H,25,28)/t21-/m1/s1
InChIKeyCICYXHGLNRFOIH-OAQYLSRUSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132665917
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596675
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[(2-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623500
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexylbutanamide
CID 100522400
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671062
2-[(3-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623510
(2S)-2-[benzyl-[2-(3-chlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100543072
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133258664
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100536730
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 100536785) is (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is CICYXHGLNRFOIH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-3-13-25-23(28)21(4-2)26(15-18-9-6-5-7-10-18)22(27)17-29-16-19-11-8-12-20(24)14-19/h5-12,14,21H,3-4,13,15-17H2,1-2H3,(H,25,28)/t21-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
(2R)-2-[benzyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 433.02 g/mol, XLogP of 4.91, 11 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-propylbutanamide is sourced from PubChem (CID 100536785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).