(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38N2O3 — CID 100574328

IUPAC(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38N2O3/c1-24-18-25(2)20-29(19-24)37-23-31(35)34(22-27-14-8-4-9-15-27)30(21-26-12-6-3-7-13-26)32(36)33-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,33,36)/t30-/m1/s1
InChIKeyNCCBWVLRKADSQL-SSEXGKCCSA-N
MW498.67 g/mol
LogP5.77
Rot. Bonds10

About (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100574328) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100574328
Molecular FormulaC32H38N2O3
Molecular Weight498.67 g/mol
Exact Mass498.29
IUPAC Name(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38N2O3/c1-24-18-25(2)20-29(19-24)37-23-31(35)34(22-27-14-8-4-9-15-27)30(21-26-12-6-3-7-13-26)32(36)33-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,33,36)/t30-/m1/s1
InChIKeyNCCBWVLRKADSQL-SSEXGKCCSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248400
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175814
(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574698
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100661405
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589148
N-cyclopentyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248738
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420
(2S)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541369
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100574328) is (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1cc(C)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is NCCBWVLRKADSQL-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-24-18-25(2)20-29(19-24)37-23-31(35)34(22-27-14-8-4-9-15-27)30(21-26-12-6-3-7-13-26)32(36)33-28-16-10-5-11-17-28/h3-4,6-9,12-15,18-20,28,30H,5,10-11,16-17,21-23H2,1-2H3,(H,33,36)/t30-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 498.67 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100574328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).