2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide

C26H36N2O3S — CID 132718723

IUPAC2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3S/c1-6-24(26(30)27-17-19(2)3)28(18-21-8-7-9-22(16-21)31-5)25(29)14-15-32-23-12-10-20(4)11-13-23/h7-13,16,19,24H,6,14-15,17-18H2,1-5H3,(H,27,30)
InChIKeyAIMAFMHEZOCSKJ-UHFFFAOYSA-N
MW456.65 g/mol
LogP5.07
Rot. Bonds12

About 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide

2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132718723) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132718723
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C26H36N2O3S/c1-6-24(26(30)27-17-19(2)3)28(18-21-8-7-9-22(16-21)31-5)25(29)14-15-32-23-12-10-20(4)11-13-23/h7-13,16,19,24H,6,14-15,17-18H2,1-5H3,(H,27,30)
InChIKeyAIMAFMHEZOCSKJ-UHFFFAOYSA-N
XLogP5.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 55.07
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
(2S)-2-[(3-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 100604462
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132710589
(2S)-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100501439
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132664686
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 132668548
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
(2S)-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100502264
2-[4-(4-chlorophenoxy)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132723651

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide (CID 132718723) is 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is AIMAFMHEZOCSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-6-24(26(30)27-17-19(2)3)28(18-21-8-7-9-22(16-21)31-5)25(29)14-15-32-23-12-10-20(4)11-13-23/h7-13,16,19,24H,6,14-15,17-18H2,1-5H3,(H,27,30).
What are the key properties of 2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide?
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 456.65 g/mol, XLogP of 5.07, 12 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-(2-methylpropyl)butanamide is sourced from PubChem (CID 132718723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).