(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

C23H28BrFN2O2S — CID 100571809

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C23H28BrFN2O2S/c1-3-4-12-26-23(29)17(2)27(14-18-8-7-10-20(24)13-18)22(28)16-30-15-19-9-5-6-11-21(19)25/h5-11,13,17H,3-4,12,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyHHNDTEHIFMWLRM-QGZVFWFLSA-N
MW495.46 g/mol
LogP5.16
Rot. Bonds11

About (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (PubChem CID 100571809) has the molecular formula C23H28BrFN2O2S and a molecular weight of 495.46 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
PubChem CID100571809
Molecular FormulaC23H28BrFN2O2S
Molecular Weight495.46 g/mol
Exact Mass494.10
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F
InChIInChI=1S/C23H28BrFN2O2S/c1-3-4-12-26-23(29)17(2)27(14-18-8-7-10-20(24)13-18)22(28)16-30-15-19-9-5-6-11-21(19)25/h5-11,13,17H,3-4,12,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyHHNDTEHIFMWLRM-QGZVFWFLSA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.16
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-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100571834
N-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132717132
2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132611414
2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132615100
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522771
2-[(3-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133151768
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132612720
N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132715263
(2S)-2-[(4-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679895
(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide
CID 100572254
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132616961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (CID 100571809) is (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The InChIKey is HHNDTEHIFMWLRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28BrFN2O2S/c1-3-4-12-26-23(29)17(2)27(14-18-8-7-10-20(24)13-18)22(28)16-30-15-19-9-5-6-11-21(19)25/h5-11,13,17H,3-4,12,14-16H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide has a molecular weight of 495.46 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100571809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).