2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide

C24H32N2O3S — CID 132668548

IUPAC2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CCSc2ccc(C)cc2)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O3S/c1-17(2)25-24(28)19(4)26(16-20-7-6-8-21(15-20)29-5)23(27)13-14-30-22-11-9-18(3)10-12-22/h6-12,15,17,19H,13-14,16H2,1-5H3,(H,25,28)
InChIKeyWJSHUBMBKLVBKZ-UHFFFAOYSA-N
MW428.60 g/mol
LogP4.43
Rot. Bonds10

About 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide

2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132668548) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
PubChem CID132668548
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1cccc(CN(C(=O)CCSc2ccc(C)cc2)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H32N2O3S/c1-17(2)25-24(28)19(4)26(16-20-7-6-8-21(15-20)29-5)23(27)13-14-30-22-11-9-18(3)10-12-22/h6-12,15,17,19H,13-14,16H2,1-5H3,(H,25,28)
InChIKeyWJSHUBMBKLVBKZ-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132664691
4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 132660550
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132718723
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 100533308
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 133233231
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132711062
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
(2S)-2-[benzyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100516374
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100600304

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide (CID 132668548) is 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CCSc2ccc(C)cc2)C(C)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WJSHUBMBKLVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-17(2)25-24(28)19(4)26(16-20-7-6-8-21(15-20)29-5)23(27)13-14-30-22-11-9-18(3)10-12-22/h6-12,15,17,19H,13-14,16H2,1-5H3,(H,25,28).
What are the key properties of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide?
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 428.60 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132668548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).