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

C25H24Cl2N2O2S — CID 100700642

IUPAC(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N2O2S/c1-28-25(31)23(15-18-6-3-2-4-7-18)29(16-19-8-5-9-21(27)14-19)24(30)17-32-22-12-10-20(26)11-13-22/h2-14,23H,15-17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyMNMSOZVKTCGMIL-QHCPKHFHSA-N
MW487.45 g/mol
LogP5.47
Rot. Bonds9

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

(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100700642) has the molecular formula C25H24Cl2N2O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100700642
Molecular FormulaC25H24Cl2N2O2S
Molecular Weight487.45 g/mol
Exact Mass486.09
IUPAC Name(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N2O2S/c1-28-25(31)23(15-18-6-3-2-4-7-18)29(16-19-8-5-9-21(27)14-19)24(30)17-32-22-12-10-20(26)11-13-22/h2-14,23H,15-17H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyMNMSOZVKTCGMIL-QHCPKHFHSA-N
XLogP5.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700604
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674314
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-methyl-3-phenylpropanamide
CID 132619582
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-phenylpropanamide
CID 100616924
(2S)-2-[[2-(4-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100705582
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-methyl-3-phenylpropanamide
CID 132947663
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
2-[(3-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132762509
(2R)-2-[(3-chlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100708191
2-[(3-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621417
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide (CID 100700642) is (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is MNMSOZVKTCGMIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2S/c1-28-25(31)23(15-18-6-3-2-4-7-18)29(16-19-8-5-9-21(27)14-19)24(30)17-32-22-12-10-20(26)11-13-22/h2-14,23H,15-17H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 487.45 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).