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

C25H34N2O2S — CID 100550436

IUPAC(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-15-26-25(29)23(6-2)27(18-21-9-7-8-20(4)17-21)24(28)14-16-30-22-12-10-19(3)11-13-22/h7-13,17,23H,5-6,14-16,18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyVLCZZUAXNFLQTQ-HSZRJFAPSA-N
MW426.63 g/mol
LogP5.12
Rot. Bonds11

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

(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (PubChem CID 100550436) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
PubChem CID100550436
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1
InChIInChI=1S/C25H34N2O2S/c1-5-15-26-25(29)23(6-2)27(18-21-9-7-8-20(4)17-21)24(28)14-16-30-22-12-10-19(3)11-13-22/h7-13,17,23H,5-6,14-16,18H2,1-4H3,(H,26,29)/t23-/m1/s1
InChIKeyVLCZZUAXNFLQTQ-HSZRJFAPSA-N
XLogP5.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylbutanamide
CID 132668060
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556349
(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
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132710589
2-[(4-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylbutanamide
CID 132664266
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132669819
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 100667706
2-[(3-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132718723
(2S)-2-[3-(4-methylphenyl)sulfanylpropanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627070
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132674043
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide (CID 100550436) is (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCSc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
The InChIKey is VLCZZUAXNFLQTQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-5-15-26-25(29)23(6-2)27(18-21-9-7-8-20(4)17-21)24(28)14-16-30-22-12-10-19(3)11-13-22/h7-13,17,23H,5-6,14-16,18H2,1-4H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide?
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide has a molecular weight of 426.63 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100550436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).