(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C23H27Cl2FN2O2S — CID 100724526

IUPAC(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2FN2O2S/c1-15(2)11-27-23(30)16(3)28(12-18-6-4-5-7-21(18)26)22(29)14-31-13-17-8-9-19(24)20(25)10-17/h4-10,15-16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyBOUAIVDZGCHNEZ-INIZCTEOSA-N
MW485.45 g/mol
LogP5.56
Rot. Bonds10

About (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100724526) has the molecular formula C23H27Cl2FN2O2S and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100724526
Molecular FormulaC23H27Cl2FN2O2S
Molecular Weight485.45 g/mol
Exact Mass484.12
IUPAC Name(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H27Cl2FN2O2S/c1-15(2)11-27-23(30)16(3)28(12-18-6-4-5-7-21(18)26)22(29)14-31-13-17-8-9-19(24)20(25)10-17/h4-10,15-16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1
InChIKeyBOUAIVDZGCHNEZ-INIZCTEOSA-N
XLogP5.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194476
N-butyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133262333
2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132612102
(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719359
(2R)-N-cyclohexyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559239
(2S)-2-[(2-fluorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100719465
2-[(3-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133204642
(2R)-2-[(4-bromophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100736316
2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132984840
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725935
2-[benzyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132717106
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100724526) is (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BOUAIVDZGCHNEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O2S/c1-15(2)11-27-23(30)16(3)28(12-18-6-4-5-7-21(18)26)22(29)14-31-13-17-8-9-19(24)20(25)10-17/h4-10,15-16H,11-14H2,1-3H3,(H,27,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 485.45 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100724526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).