2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

C26H25BrCl2N2O2S — CID 132632033

IUPAC2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(14-18-6-3-2-4-7-18)31(15-19-10-12-20(27)13-11-19)25(32)17-34-16-21-22(28)8-5-9-23(21)29/h2-13,24H,14-17H2,1H3,(H,30,33)
InChIKeyJQXKVZHZSHNBGM-UHFFFAOYSA-N
MW580.38 g/mol
LogP6.38
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132632033) has the molecular formula C26H25BrCl2N2O2S and a molecular weight of 580.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132632033
Molecular FormulaC26H25BrCl2N2O2S
Molecular Weight580.38 g/mol
Exact Mass578.02
IUPAC Name2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(14-18-6-3-2-4-7-18)31(15-19-10-12-20(27)13-11-19)25(32)17-34-16-21-22(28)8-5-9-23(21)29/h2-13,24H,14-17H2,1H3,(H,30,33)
InChIKeyJQXKVZHZSHNBGM-UHFFFAOYSA-N
XLogP6.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.38
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132617392
(2S)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523973
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132619722
(2R)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100646016
2-[benzyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211922
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132625760
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674748
(2S)-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683090
(2R)-2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100692187
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624573
2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624614
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100672107

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132632033) is 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JQXKVZHZSHNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(14-18-6-3-2-4-7-18)31(15-19-10-12-20(27)13-11-19)25(32)17-34-16-21-22(28)8-5-9-23(21)29/h2-13,24H,14-17H2,1H3,(H,30,33).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 580.38 g/mol, XLogP of 6.38, 10 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-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132632033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).