2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H30BrFN2O2S — CID 133257878

IUPAC2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C28H30BrFN2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyYNDQJWPDAUODRN-UHFFFAOYSA-N
MW557.53 g/mol
LogP5.99
Rot. Bonds11

About 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257878) has the molecular formula C28H30BrFN2O2S and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257878
Molecular FormulaC28H30BrFN2O2S
Molecular Weight557.53 g/mol
Exact Mass556.12
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C28H30BrFN2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyYNDQJWPDAUODRN-UHFFFAOYSA-N
XLogP5.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523812
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257622
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262359
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100511153
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
(2R)-2-[(4-fluorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100517297
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390
2-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195715
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527377
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100512660
2-[(3,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150994

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257878) is 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is YNDQJWPDAUODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 557.53 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).