N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

C25H33FN2O2S — CID 132612219

IUPACN-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C25H33FN2O2S/c1-5-22(24(30)27-25(2,3)4)28(16-15-19-9-7-6-8-10-19)23(29)18-31-17-20-11-13-21(26)14-12-20/h6-14,22H,5,15-18H2,1-4H3,(H,27,30)
InChIKeyAPDAMHIRNYCJLA-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.82
Rot. Bonds10

About N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide

N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132612219) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132612219
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC NameN-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C25H33FN2O2S/c1-5-22(24(30)27-25(2,3)4)28(16-15-19-9-7-6-8-10-19)23(29)18-31-17-20-11-13-21(26)14-12-20/h6-14,22H,5,15-18H2,1-4H3,(H,27,30)
InChIKeyAPDAMHIRNYCJLA-UHFFFAOYSA-N
XLogP4.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636283
N-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132715266
N-tert-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132618766
(2R)-N-cyclohexyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 100607459
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132715282
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678578
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100509573
N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132946917
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132714732
(2R)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708925
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100708945

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide (CID 132612219) is N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is APDAMHIRNYCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-5-22(24(30)27-25(2,3)4)28(16-15-19-9-7-6-8-10-19)23(29)18-31-17-20-11-13-21(26)14-12-20/h6-14,22H,5,15-18H2,1-4H3,(H,27,30).
What are the key properties of N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide?
N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 444.62 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132612219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).