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

C31H38N2O2S — CID 100746078

IUPAC(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-23(2)21-32-31(35)29(20-26-10-6-5-7-11-26)33(22-27-12-8-9-25(4)19-27)30(34)17-18-36-28-15-13-24(3)14-16-28/h5-16,19,23,29H,17-18,20-22H2,1-4H3,(H,32,35)/t29-/m1/s1
InChIKeyFNKIJCJCYGDALH-GDLZYMKVSA-N
MW502.72 g/mol
LogP6.20
Rot. Bonds12

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

(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100746078) has the molecular formula C31H38N2O2S and a molecular weight of 502.72 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100746078
Molecular FormulaC31H38N2O2S
Molecular Weight502.72 g/mol
Exact Mass502.27
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1
InChIInChI=1S/C31H38N2O2S/c1-23(2)21-32-31(35)29(20-26-10-6-5-7-11-26)33(22-27-12-8-9-25(4)19-27)30(34)17-18-36-28-15-13-24(3)14-16-28/h5-16,19,23,29H,17-18,20-22H2,1-4H3,(H,32,35)/t29-/m1/s1
InChIKeyFNKIJCJCYGDALH-GDLZYMKVSA-N
XLogP6.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-methyl-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100674634
2-[(3-methylphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-(2-methylpropyl)butanamide
CID 132710589
2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233061
(2R)-2-[(3-methylphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745912
(2R)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100737183
(2R)-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745935
2-[(3-bromophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172909
(2R)-N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591867
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100550436
(2R)-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745901
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133152533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100746078) is (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(SCCC(=O)N(Cc2cccc(C)c2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is FNKIJCJCYGDALH-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H38N2O2S/c1-23(2)21-32-31(35)29(20-26-10-6-5-7-11-26)33(22-27-12-8-9-25(4)19-27)30(34)17-18-36-28-15-13-24(3)14-16-28/h5-16,19,23,29H,17-18,20-22H2,1-4H3,(H,32,35)/t29-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[(3-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 502.72 g/mol, XLogP of 6.20, 12 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-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100746078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).