2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

C25H32Cl2N2O2S — CID 132946065

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C25H32Cl2N2O2S/c1-5-23(25(31)28-13-17(2)3)29(14-19-10-11-21(26)22(27)12-19)24(30)16-32-15-20-9-7-6-8-18(20)4/h6-12,17,23H,5,13-16H2,1-4H3,(H,28,31)
InChIKeyKLRBAEMURKIIDU-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.11
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide

2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132946065) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132946065
Molecular FormulaC25H32Cl2N2O2S
Molecular Weight495.52 g/mol
Exact Mass494.16
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C
InChIInChI=1S/C25H32Cl2N2O2S/c1-5-23(25(31)28-13-17(2)3)29(14-19-10-11-21(26)22(27)12-19)24(30)16-32-15-20-9-7-6-8-18(20)4/h6-12,17,23H,5,13-16H2,1-4H3,(H,28,31)
InChIKeyKLRBAEMURKIIDU-UHFFFAOYSA-N
XLogP6.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132719834
(2R)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100584339
2-[(2,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132738517
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132710543
2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670463
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100734302
2-[(4-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132665980
2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132668049
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719819
2-[(3,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132683393
2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132725429
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide (CID 132946065) is 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccccc1C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is KLRBAEMURKIIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-5-23(25(31)28-13-17(2)3)29(14-19-10-11-21(26)22(27)12-19)24(30)16-32-15-20-9-7-6-8-18(20)4/h6-12,17,23H,5,13-16H2,1-4H3,(H,28,31).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide?
2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 495.52 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132946065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).