2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

C25H34N2O3S — CID 132714748

IUPAC2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-5-19(2)26-25(29)20(3)27(17-22-12-9-13-23(16-22)30-4)24(28)14-15-31-18-21-10-7-6-8-11-21/h6-13,16,19-20H,5,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyNUDFGWSCCDZPEZ-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.65
Rot. Bonds12

About 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132714748) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132714748
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1
InChIInChI=1S/C25H34N2O3S/c1-5-19(2)26-25(29)20(3)27(17-22-12-9-13-23(16-22)30-4)24(28)14-15-31-18-21-10-7-6-8-11-21/h6-13,16,19-20H,5,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyNUDFGWSCCDZPEZ-UHFFFAOYSA-N
XLogP4.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521488
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100600304
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
2-[3-benzylsulfanylpropanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132725398
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132714786
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100605624
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100607525
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100599959
(2R)-N-[(2S)-butan-2-yl]-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100607334
4-[benzenesulfonyl(methyl)amino]-N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100607731

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132714748) is 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCSCc1ccccc1.
What is the InChIKey of 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is NUDFGWSCCDZPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-19(2)26-25(29)20(3)27(17-22-12-9-13-23(16-22)30-4)24(28)14-15-31-18-21-10-7-6-8-11-21/h6-13,16,19-20H,5,14-15,17-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 4.65, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzylsulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132714748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).