(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C30H35FN2O2S — CID 100650154

IUPAC(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35FN2O2S/c1-2-3-19-32-30(35)28(21-24-12-6-4-7-13-24)33(22-26-16-10-11-17-27(26)31)29(34)18-20-36-23-25-14-8-5-9-15-25/h4-17,28H,2-3,18-23H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyUUBWFZXUSXVYET-MUUNZHRXSA-N
MW506.69 g/mol
LogP6.01
Rot. Bonds14

About (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100650154) has the molecular formula C30H35FN2O2S and a molecular weight of 506.69 g/mol. Its IUPAC name is (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100650154
Molecular FormulaC30H35FN2O2S
Molecular Weight506.69 g/mol
Exact Mass506.24
IUPAC Name(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1
InChIInChI=1S/C30H35FN2O2S/c1-2-3-19-32-30(35)28(21-24-12-6-4-7-13-24)33(22-26-16-10-11-17-27(26)31)29(34)18-20-36-23-25-14-8-5-9-15-25/h4-17,28H,2-3,18-23H2,1H3,(H,32,35)/t28-/m1/s1
InChIKeyUUBWFZXUSXVYET-MUUNZHRXSA-N
XLogP6.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132616497
(2R)-2-[3-benzylsulfanylpropanoyl-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669796
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-phenoxybutanamide
CID 100649229
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]butanamide
CID 100651815
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100651760
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100650154) is (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCSCc1ccccc1.
What is the InChIKey of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is UUBWFZXUSXVYET-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35FN2O2S/c1-2-3-19-32-30(35)28(21-24-12-6-4-7-13-24)33(22-26-16-10-11-17-27(26)31)29(34)18-20-36-23-25-14-8-5-9-15-25/h4-17,28H,2-3,18-23H2,1H3,(H,32,35)/t28-/m1/s1.
What are the key properties of (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 506.69 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100650154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).