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

C29H33FN2O2S — CID 100642376

IUPAC(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H33FN2O2S/c1-2-3-18-31-29(34)27(19-23-12-6-4-7-13-23)32(20-25-16-10-11-17-26(25)30)28(33)22-35-21-24-14-8-5-9-15-24/h4-17,27H,2-3,18-22H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyRACZFECSVCRFIJ-HHHXNRCGSA-N
MW492.66 g/mol
LogP5.62
Rot. Bonds13

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

(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100642376) has the molecular formula C29H33FN2O2S and a molecular weight of 492.66 g/mol. Its IUPAC name is (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100642376
Molecular FormulaC29H33FN2O2S
Molecular Weight492.66 g/mol
Exact Mass492.22
IUPAC Name(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1
InChIInChI=1S/C29H33FN2O2S/c1-2-3-18-31-29(34)27(19-23-12-6-4-7-13-23)32(20-25-16-10-11-17-26(25)30)28(33)22-35-21-24-14-8-5-9-15-24/h4-17,27H,2-3,18-22H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyRACZFECSVCRFIJ-HHHXNRCGSA-N
XLogP5.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.62
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
2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132616497
(2R)-N-butyl-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642468
2-[benzyl-(2-benzylsulfanylacetyl)amino]-N-butyl-3-phenylpropanamide
CID 133152402
(2R)-2-[3-benzylsulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100650154
N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231767
(2R)-N-butyl-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100642901
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152656
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133232054
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679895

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100642376) is (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1.
What is the InChIKey of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is RACZFECSVCRFIJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33FN2O2S/c1-2-3-18-31-29(34)27(19-23-12-6-4-7-13-23)32(20-25-16-10-11-17-26(25)30)28(33)22-35-21-24-14-8-5-9-15-24/h4-17,27H,2-3,18-22H2,1H3,(H,31,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 492.66 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-benzylsulfanylacetyl)-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100642376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).