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

C30H33FN2O2S — CID 133248856

IUPACN-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C30H33FN2O2S/c31-25-17-15-24(16-18-25)22-33(29(34)19-20-36-27-13-5-2-6-14-27)28(21-23-9-3-1-4-10-23)30(35)32-26-11-7-8-12-26/h1-6,9-10,13-18,26,28H,7-8,11-12,19-22H2,(H,32,35)
InChIKeyABBZIFWKDRTMNT-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.01
Rot. Bonds11

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

N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide (PubChem CID 133248856) has the molecular formula C30H33FN2O2S and a molecular weight of 504.67 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
PubChem CID133248856
Molecular FormulaC30H33FN2O2S
Molecular Weight504.67 g/mol
Exact Mass504.22
IUPAC NameN-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide
SMILESO=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1
InChIInChI=1S/C30H33FN2O2S/c31-25-17-15-24(16-18-25)22-33(29(34)19-20-36-27-13-5-2-6-14-27)28(21-23-9-3-1-4-10-23)30(35)32-26-11-7-8-12-26/h1-6,9-10,13-18,26,28H,7-8,11-12,19-22H2,(H,32,35)
InChIKeyABBZIFWKDRTMNT-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100613294
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
2-[(2-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247520
2-[(4-bromophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249526
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 133248846
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
2-[(2-benzylsulfanylacetyl)-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248848
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133252741
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252797
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100527861
(2S)-2-[3-(2-chlorophenyl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100621411

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide (CID 133248856) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide is O=C(NC1CCCC1)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1.
What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide?
The InChIKey is ABBZIFWKDRTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O2S/c31-25-17-15-24(16-18-25)22-33(29(34)19-20-36-27-13-5-2-6-14-27)28(21-23-9-3-1-4-10-23)30(35)32-26-11-7-8-12-26/h1-6,9-10,13-18,26,28H,7-8,11-12,19-22H2,(H,32,35).
What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide?
N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide has a molecular weight of 504.67 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133248856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).