(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide

C25H34N2O3S — CID 100613168

IUPAC(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-16-26-25(29)23(6-2)27(18-20-9-11-21(30-4)12-10-20)24(28)15-17-31-22-13-7-19(3)8-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyAIWFBHDPPZNJSS-QHCPKHFHSA-N
MW442.63 g/mol
LogP4.82
Rot. Bonds12

About (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide

(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (PubChem CID 100613168) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
PubChem CID100613168
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O3S/c1-5-16-26-25(29)23(6-2)27(18-20-9-11-21(30-4)12-10-20)24(28)15-17-31-22-13-7-19(3)8-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyAIWFBHDPPZNJSS-QHCPKHFHSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100557358
2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 132668052
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132615290
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 100594617
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132664124
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523438

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (CID 100613168) is (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The InChIKey is AIWFBHDPPZNJSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-5-16-26-25(29)23(6-2)27(18-20-9-11-21(30-4)12-10-20)24(28)15-17-31-22-13-7-19(3)8-14-22/h7-14,23H,5-6,15-18H2,1-4H3,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide has a molecular weight of 442.63 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100613168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).