2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide

C25H34N2O2S — CID 132710589

IUPAC2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-17-19(2)3)27(18-21-11-9-10-20(4)16-21)24(28)14-15-30-22-12-7-6-8-13-22/h6-13,16,19,23H,5,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyFVXYROBVPRNNSE-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.06
Rot. Bonds11

About 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide

2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 132710589) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID132710589
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1
InChIInChI=1S/C25H34N2O2S/c1-5-23(25(29)26-17-19(2)3)27(18-21-11-9-10-20(4)16-21)24(28)14-15-30-22-12-7-6-8-13-22/h6-13,16,19,23H,5,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyFVXYROBVPRNNSE-UHFFFAOYSA-N
XLogP5.06
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 ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)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

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132725430
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132718723
2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132704405
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556349
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132674043
(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100604462

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide (CID 132710589) is 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is FVXYROBVPRNNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-23(25(29)26-17-19(2)3)27(18-21-11-9-10-20(4)16-21)24(28)14-15-30-22-12-7-6-8-13-22/h6-13,16,19,23H,5,14-15,17-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide?
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 426.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132710589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).