(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

C23H27BrCl2N2O2S — CID 100578579

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27BrCl2N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-5-8-19(24)9-6-17)22(29)15-31-14-18-7-10-20(25)21(26)12-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeySZJKXWJUZBKDAG-INIZCTEOSA-N
MW546.36 g/mol
LogP6.32
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (PubChem CID 100578579) has the molecular formula C23H27BrCl2N2O2S and a molecular weight of 546.36 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
PubChem CID100578579
Molecular FormulaC23H27BrCl2N2O2S
Molecular Weight546.36 g/mol
Exact Mass544.04
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27BrCl2N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-5-8-19(24)9-6-17)22(29)15-31-14-18-7-10-20(25)21(26)12-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1
InChIKeySZJKXWJUZBKDAG-INIZCTEOSA-N
XLogP6.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.36
LogP ≤ 56.32
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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152092
2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 133152084
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132737476
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735261
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132678068
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 132667719
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100590336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (CID 100578579) is (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The InChIKey is SZJKXWJUZBKDAG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27BrCl2N2O2S/c1-3-4-11-27-23(30)16(2)28(13-17-5-8-19(24)9-6-17)22(29)15-31-14-18-7-10-20(25)21(26)12-18/h5-10,12,16H,3-4,11,13-15H2,1-2H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide has a molecular weight of 546.36 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).