(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C23H28ClFN2O2S — CID 100575984

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C23H28ClFN2O2S/c1-3-13-26-23(29)21(4-2)27(14-17-5-9-19(24)10-6-17)22(28)16-30-15-18-7-11-20(25)12-8-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyPIJMSRVNHWEGIF-NRFANRHFSA-N
MW451.01 g/mol
LogP5.05
Rot. Bonds11

About (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 100575984) has the molecular formula C23H28ClFN2O2S and a molecular weight of 451.01 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID100575984
Molecular FormulaC23H28ClFN2O2S
Molecular Weight451.01 g/mol
Exact Mass450.15
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C23H28ClFN2O2S/c1-3-13-26-23(29)21(4-2)27(14-17-5-9-19(24)10-6-17)22(28)16-30-15-18-7-11-20(25)12-8-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyPIJMSRVNHWEGIF-NRFANRHFSA-N
XLogP5.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669048
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571339
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132671067
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100706039
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671892
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132719901
2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132669046
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733
(2R)-2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-propylbutanamide
CID 100536693
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671062
2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132943352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 100575984) is (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is PIJMSRVNHWEGIF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28ClFN2O2S/c1-3-13-26-23(29)21(4-2)27(14-17-5-9-19(24)10-6-17)22(28)16-30-15-18-7-11-20(25)12-8-18/h5-12,21H,3-4,13-16H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 451.01 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100575984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).