2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H33FN2O2S — CID 133248848

IUPAC2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C30H33FN2O2S/c31-26-17-15-24(16-18-26)20-33(29(34)22-36-21-25-11-5-2-6-12-25)28(19-23-9-3-1-4-10-23)30(35)32-27-13-7-8-14-27/h1-6,9-12,15-18,27-28H,7-8,13-14,19-22H2,(H,32,35)
InChIKeyLNHGZWFOYOABRW-UHFFFAOYSA-N
MW504.67 g/mol
LogP5.76
Rot. Bonds11

About 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133248848) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133248848
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C30H33FN2O2S/c31-26-17-15-24(16-18-26)20-33(29(34)22-36-21-25-11-5-2-6-12-25)28(19-23-9-3-1-4-10-23)30(35)32-27-13-7-8-14-27/h1-6,9-12,15-18,27-28H,7-8,13-14,19-22H2,(H,32,35)
InChIKeyLNHGZWFOYOABRW-UHFFFAOYSA-N
XLogP5.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507743
(2R)-N-cyclopentyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100518130
(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522368
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100513963
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
(2R)-2-[benzyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100571650
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 133251184
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508335
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133248848) is 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is LNHGZWFOYOABRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c31-26-17-15-24(16-18-26)20-33(29(34)22-36-21-25-11-5-2-6-12-25)28(19-23-9-3-1-4-10-23)30(35)32-27-13-7-8-14-27/h1-6,9-12,15-18,27-28H,7-8,13-14,19-22H2,(H,32,35).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 504.67 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133248848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).