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

C26H25BrCl2N2O2S — CID 132632029

IUPAC2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(13-18-6-3-2-4-7-18)31(15-19-8-5-9-21(27)12-19)25(32)17-34-16-20-10-11-22(28)14-23(20)29/h2-12,14,24H,13,15-17H2,1H3,(H,30,33)
InChIKeyKKIANGXUSDJXQD-UHFFFAOYSA-N
MW580.38 g/mol
LogP6.38
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132632029) has the molecular formula C26H25BrCl2N2O2S and a molecular weight of 580.38 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132632029
Molecular FormulaC26H25BrCl2N2O2S
Molecular Weight580.38 g/mol
Exact Mass578.02
IUPAC Name2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(13-18-6-3-2-4-7-18)31(15-19-8-5-9-21(27)12-19)25(32)17-34-16-20-10-11-22(28)14-23(20)29/h2-12,14,24H,13,15-17H2,1H3,(H,30,33)
InChIKeyKKIANGXUSDJXQD-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

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Related Compounds

2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132634516
(2R)-2-[benzyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100664703
(2S)-2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100631965
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100673430
(2R)-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100708191
2-[(3-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132622813
(2S)-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700705
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132619394
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624573
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
N-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153384

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132632029) is 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is KKIANGXUSDJXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N2O2S/c1-30-26(33)24(13-18-6-3-2-4-7-18)31(15-19-8-5-9-21(27)12-19)25(32)17-34-16-20-10-11-22(28)14-23(20)29/h2-12,14,24H,13,15-17H2,1H3,(H,30,33).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-[(2,4-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-[(3-bromophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132632029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).