(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide

C24H30ClFN2O2S — CID 100706039

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-18-6-10-20(25)11-7-18)23(29)16-31-15-19-8-12-21(26)13-9-19/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22-/m0/s1
InChIKeyBRDSOXIZAKVKDD-JTSKRJEESA-N
MW465.03 g/mol
LogP5.43
Rot. Bonds11

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

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (PubChem CID 100706039) has the molecular formula C24H30ClFN2O2S and a molecular weight of 465.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
PubChem CID100706039
Molecular FormulaC24H30ClFN2O2S
Molecular Weight465.03 g/mol
Exact Mass464.17
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C24H30ClFN2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-18-6-10-20(25)11-7-18)23(29)16-31-15-19-8-12-21(26)13-9-19/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22-/m0/s1
InChIKeyBRDSOXIZAKVKDD-JTSKRJEESA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100723818
(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100575984
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100715486
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100709562
N-butan-2-yl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132986420
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 100699606
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715257

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide (CID 100706039) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?
The InChIKey is BRDSOXIZAKVKDD-JTSKRJEESA-N. The full InChI is InChI=1S/C24H30ClFN2O2S/c1-4-17(3)27-24(30)22(5-2)28(14-18-6-10-20(25)11-7-18)23(29)16-31-15-19-8-12-21(26)13-9-19/h6-13,17,22H,4-5,14-16H2,1-3H3,(H,27,30)/t17-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide has a molecular weight of 465.03 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide is sourced from PubChem (CID 100706039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).