2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C28H31FN2O2S — CID 132616497

IUPAC2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C28H31FN2O2S/c1-2-17-30-28(33)26(18-22-11-5-3-6-12-22)31(19-24-15-9-10-16-25(24)29)27(32)21-34-20-23-13-7-4-8-14-23/h3-16,26H,2,17-21H2,1H3,(H,30,33)
InChIKeyYBVSVDQYIYWIFB-UHFFFAOYSA-N
MW478.63 g/mol
LogP5.23
Rot. Bonds12

About 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132616497) has the molecular formula C28H31FN2O2S and a molecular weight of 478.63 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132616497
Molecular FormulaC28H31FN2O2S
Molecular Weight478.63 g/mol
Exact Mass478.21
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C28H31FN2O2S/c1-2-17-30-28(33)26(18-22-11-5-3-6-12-22)31(19-24-15-9-10-16-25(24)29)27(32)21-34-20-23-13-7-4-8-14-23/h3-16,26H,2,17-21H2,1H3,(H,30,33)
InChIKeyYBVSVDQYIYWIFB-UHFFFAOYSA-N
XLogP5.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642387
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100642376
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468
2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172483
2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132615163
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511153
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
(2S)-2-[(2-fluorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511856
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
2-[3,3-diphenylpropanoyl-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132622469
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133234107
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132616497) is 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is YBVSVDQYIYWIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2S/c1-2-17-30-28(33)26(18-22-11-5-3-6-12-22)31(19-24-15-9-10-16-25(24)29)27(32)21-34-20-23-13-7-4-8-14-23/h3-16,26H,2,17-21H2,1H3,(H,30,33).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 478.63 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132616497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).