N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

C25H34N2O2S — CID 132710663

IUPACN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O2S/c1-18-10-12-21(13-11-18)16-30-17-23(28)27(15-22-9-7-8-19(2)14-22)20(3)24(29)26-25(4,5)6/h7-14,20H,15-17H2,1-6H3,(H,26,29)
InChIKeyFHNCDVKKKMHMJU-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.87
Rot. Bonds8

About N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide

N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (PubChem CID 132710663) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
PubChem CID132710663
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
SMILESCc1ccc(CSCC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O2S/c1-18-10-12-21(13-11-18)16-30-17-23(28)27(15-22-9-7-8-19(2)14-22)20(3)24(29)26-25(4,5)6/h7-14,20H,15-17H2,1-6H3,(H,26,29)
InChIKeyFHNCDVKKKMHMJU-UHFFFAOYSA-N
XLogP4.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132725552
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132664259
2-[(3-bromophenyl)methyl-[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145798
2-[(3-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133145808
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100532977
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132702925
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132710667
2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 133146046
2-[(2-benzylsulfanylacetyl)-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132711031
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132674720
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylpropanamide
CID 132708392

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide (CID 132710663) is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is Cc1ccc(CSCC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
The InChIKey is FHNCDVKKKMHMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-18-10-12-21(13-11-18)16-30-17-23(28)27(15-22-9-7-8-19(2)14-22)20(3)24(29)26-25(4,5)6/h7-14,20H,15-17H2,1-6H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide?
N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide has a molecular weight of 426.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide is sourced from PubChem (CID 132710663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).