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

C25H32Cl2N2O2S — CID 132946130

IUPACN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N2O2S/c1-6-22(24(31)28-25(3,4)5)29(14-18-10-8-7-9-17(18)2)23(30)16-32-15-19-11-12-20(26)13-21(19)27/h7-13,22H,6,14-16H2,1-5H3,(H,28,31)
InChIKeyDEUICSYDEJZZSH-UHFFFAOYSA-N
MW495.52 g/mol
LogP6.26
Rot. Bonds9

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

N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 132946130) has the molecular formula C25H32Cl2N2O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID132946130
Molecular FormulaC25H32Cl2N2O2S
Molecular Weight495.52 g/mol
Exact Mass494.16
IUPAC NameN-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H32Cl2N2O2S/c1-6-22(24(31)28-25(3,4)5)29(14-18-10-8-7-9-17(18)2)23(30)16-32-15-19-11-12-20(26)13-21(19)27/h7-13,22H,6,14-16H2,1-5H3,(H,28,31)
InChIKeyDEUICSYDEJZZSH-UHFFFAOYSA-N
XLogP6.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132719916
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132676899
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132740909
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132669765
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100589390
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729812
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132671814
(2S)-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100673430
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100717012
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132676901

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 132946130) is N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is DEUICSYDEJZZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2S/c1-6-22(24(31)28-25(3,4)5)29(14-18-10-8-7-9-17(18)2)23(30)16-32-15-19-11-12-20(26)13-21(19)27/h7-13,22H,6,14-16H2,1-5H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 495.52 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132946130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).