(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide

C23H26Cl4N2O2S — CID 100589390

IUPAC(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl4N2O2S/c1-3-9-28-23(31)21(4-2)29(12-15-5-7-17(24)10-19(15)26)22(30)14-32-13-16-6-8-18(25)11-20(16)27/h5-8,10-11,21H,3-4,9,12-14H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyCLZWHDWXMLBOSJ-NRFANRHFSA-N
MW536.35 g/mol
LogP6.87
Rot. Bonds11

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

(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (PubChem CID 100589390) has the molecular formula C23H26Cl4N2O2S and a molecular weight of 536.35 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
PubChem CID100589390
Molecular FormulaC23H26Cl4N2O2S
Molecular Weight536.35 g/mol
Exact Mass534.05
IUPAC Name(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H26Cl4N2O2S/c1-3-9-28-23(31)21(4-2)29(12-15-5-7-17(24)10-19(15)26)22(30)14-32-13-16-6-8-18(25)11-20(16)27/h5-8,10-11,21H,3-4,9,12-14H2,1-2H3,(H,28,31)/t21-/m0/s1
InChIKeyCLZWHDWXMLBOSJ-NRFANRHFSA-N
XLogP6.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.35
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2S)-2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100576733
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624983
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132682884
2-[(4-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132678103
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132629243
(2S)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100583758
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132656059
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738539
2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132683393
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide (CID 100589390) is (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
The InChIKey is CLZWHDWXMLBOSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26Cl4N2O2S/c1-3-9-28-23(31)21(4-2)29(12-15-5-7-17(24)10-19(15)26)22(30)14-32-13-16-6-8-18(25)11-20(16)27/h5-8,10-11,21H,3-4,9,12-14H2,1-2H3,(H,28,31)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide?
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide has a molecular weight of 536.35 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100589390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).