2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

C24H32N2O2S — CID 132707599

IUPAC2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C24H32N2O2S/c1-4-5-14-25-24(28)20(3)26(16-21-11-7-6-8-12-21)23(27)18-29-17-22-13-9-10-19(2)15-22/h6-13,15,20H,4-5,14,16-18H2,1-3H3,(H,25,28)
InChIKeyOUUZTMBUCPZEHP-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.56
Rot. Bonds11

About 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide

2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (PubChem CID 132707599) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
PubChem CID132707599
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1
InChIInChI=1S/C24H32N2O2S/c1-4-5-14-25-24(28)20(3)26(16-21-11-7-6-8-12-21)23(27)18-29-17-22-13-9-10-19(2)15-22/h6-13,15,20H,4-5,14,16-18H2,1-3H3,(H,25,28)
InChIKeyOUUZTMBUCPZEHP-UHFFFAOYSA-N
XLogP4.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100647089
2-[(3-methylphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132664259
2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132669782
N-butyl-2-[(3-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133192107
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132714304
N-ethyl-2-[(2-methylphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132661000
2-[(3-chlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylpropanamide
CID 132947681
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenylpropanamide
CID 100705797
2-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132714243
2-[(2-benzylsulfanylacetyl)-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657985
N-butyl-2-[(3-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132707675

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide (CID 132707599) is 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CSCc1cccc(C)c1.
What is the InChIKey of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
The InChIKey is OUUZTMBUCPZEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-4-5-14-25-24(28)20(3)26(16-21-11-7-6-8-12-21)23(27)18-29-17-22-13-9-10-19(2)15-22/h6-13,15,20H,4-5,14,16-18H2,1-3H3,(H,25,28).
What are the key properties of 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide?
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide has a molecular weight of 412.60 g/mol, XLogP of 4.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132707599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).