2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

C25H33BrN2O2S — CID 132726961

IUPAC2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-21-9-7-8-19(3)15-21)24(29)18-31-17-20-10-12-22(26)13-11-20/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30)
InChIKeyONOMJLQPDAWETO-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.71
Rot. Bonds12

About 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide

2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132726961) has the molecular formula C25H33BrN2O2S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
PubChem CID132726961
Molecular FormulaC25H33BrN2O2S
Molecular Weight505.52 g/mol
Exact Mass504.14
IUPAC Name2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C25H33BrN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-21-9-7-8-19(3)15-21)24(29)18-31-17-20-10-12-22(26)13-11-20/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30)
InChIKeyONOMJLQPDAWETO-UHFFFAOYSA-N
XLogP5.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.71
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-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100667944
N-butyl-2-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132715263
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100550414
N-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153084
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132719819
N-butyl-2-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132714304
(2R)-2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100585046
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132726963
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153088
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100533462
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100674748
2-[(2-benzylsulfanylacetyl)-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232418

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide (CID 132726961) is 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is ONOMJLQPDAWETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O2S/c1-4-6-14-27-25(30)23(5-2)28(16-21-9-7-8-19(3)15-21)24(29)18-31-17-20-10-12-22(26)13-11-20/h7-13,15,23H,4-6,14,16-18H2,1-3H3,(H,27,30).
What are the key properties of 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 505.52 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132726961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).