N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

C24H29Cl3N2O2S — CID 132729890

IUPACN-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-18-19(26)7-6-8-20(18)27)22(30)15-32-14-16-9-11-17(25)12-10-16/h6-12,21H,5,13-15H2,1-4H3,(H,28,31)
InChIKeyCPXBSBMGFOLGHX-UHFFFAOYSA-N
MW515.93 g/mol
LogP6.60
Rot. Bonds9

About N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132729890) has the molecular formula C24H29Cl3N2O2S and a molecular weight of 515.93 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID132729890
Molecular FormulaC24H29Cl3N2O2S
Molecular Weight515.93 g/mol
Exact Mass514.10
IUPAC NameN-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-18-19(26)7-6-8-20(18)27)22(30)15-32-14-16-9-11-17(25)12-10-16/h6-12,21H,5,13-15H2,1-4H3,(H,28,31)
InChIKeyCPXBSBMGFOLGHX-UHFFFAOYSA-N
XLogP6.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
N-tert-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132615423
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132946917
2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676978
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132740909
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132945144
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132712901
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100735626
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132681302
(2S)-2-[(2-benzylsulfanylacetyl)-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100735632

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132729890) is N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is CPXBSBMGFOLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N2O2S/c1-5-21(23(31)28-24(2,3)4)29(13-18-19(26)7-6-8-20(18)27)22(30)15-32-14-16-9-11-17(25)12-10-16/h6-12,21H,5,13-15H2,1-4H3,(H,28,31).
What are the key properties of N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 515.93 g/mol, XLogP of 6.60, 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-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).