2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C28H30BrClN2O2S — CID 133172898

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H30BrClN2O2S/c1-20(2)17-31-28(34)26(16-21-7-4-3-5-8-21)32(18-22-9-6-10-23(29)15-22)27(33)19-35-25-13-11-24(30)12-14-25/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyHARKPMGSTXWKBN-UHFFFAOYSA-N
MW573.98 g/mol
LogP6.61
Rot. Bonds11

About 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172898) has the molecular formula C28H30BrClN2O2S and a molecular weight of 573.98 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172898
Molecular FormulaC28H30BrClN2O2S
Molecular Weight573.98 g/mol
Exact Mass572.09
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C28H30BrClN2O2S/c1-20(2)17-31-28(34)26(16-21-7-4-3-5-8-21)32(18-22-9-6-10-23(29)15-22)27(33)19-35-25-13-11-24(30)12-14-25/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)
InChIKeyHARKPMGSTXWKBN-UHFFFAOYSA-N
XLogP6.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257281
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100623518
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
(2R)-2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100663406
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700642
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172898) is 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is HARKPMGSTXWKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN2O2S/c1-20(2)17-31-28(34)26(16-21-7-4-3-5-8-21)32(18-22-9-6-10-23(29)15-22)27(33)19-35-25-13-11-24(30)12-14-25/h3-15,20,26H,16-19H2,1-2H3,(H,31,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 573.98 g/mol, XLogP of 6.61, 11 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-(4-chlorophenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).