(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide

C25H34N2O2S — CID 100557358

IUPAC(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-16-26-25(29)23(6-2)27(18-21-11-7-19(3)8-12-21)24(28)15-17-30-22-13-9-20(4)10-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyQFIUHKJYXSPCDV-HSZRJFAPSA-N
MW426.63 g/mol
LogP5.12
Rot. Bonds11

About (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide

(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (PubChem CID 100557358) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
PubChem CID100557358
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-16-26-25(29)23(6-2)27(18-21-11-7-19(3)8-12-21)24(28)15-17-30-22-13-9-20(4)10-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyQFIUHKJYXSPCDV-HSZRJFAPSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
(2S)-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-propylbutanamide
CID 100557098
2-[butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132650769
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627070
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100542852
N-butan-2-yl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132719867
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100678202
(2R)-2-[(4-fluorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100577478
N-butyl-2-[(4-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 132725520

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (CID 100557358) is (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The InChIKey is QFIUHKJYXSPCDV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-16-26-25(29)23(6-2)27(18-21-11-7-19(3)8-12-21)24(28)15-17-30-22-13-9-20(4)10-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100557358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).