2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C25H34N2O2S — CID 132710543

IUPAC2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-15-19(2)3)27(16-22-14-10-9-11-20(22)4)24(28)18-30-17-21-12-7-6-8-13-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeySZKOKCPVSDFRDU-UHFFFAOYSA-N
MW426.63 g/mol
LogP4.81
Rot. Bonds11

About 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132710543) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132710543
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-15-19(2)3)27(16-22-14-10-9-11-20(22)4)24(28)18-30-17-21-12-7-6-8-13-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29)
InChIKeySZKOKCPVSDFRDU-UHFFFAOYSA-N
XLogP4.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-methylphenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742236
2-[(2-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132719834
(2R)-2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742266
2-[(2-methylphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232819
(2S)-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742328
(2R)-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742331
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
2-[(2-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132719836
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132660953
2-[(3,4-dichlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132946065
(2S)-2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100585637
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734474

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132710543) is 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is SZKOKCPVSDFRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-23(25(29)26-15-19(2)3)27(16-22-14-10-9-11-20(22)4)24(28)18-30-17-21-12-7-6-8-13-21/h6-14,19,23H,5,15-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 426.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132710543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).