(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H38N2O5 — CID 100574698

IUPAC(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38N2O5/c1-37-27-19-28(38-2)21-29(20-27)39-23-31(35)34(22-25-14-8-4-9-15-25)30(18-24-12-6-3-7-13-24)32(36)33-26-16-10-5-11-17-26/h3-4,6-9,12-15,19-21,26,30H,5,10-11,16-18,22-23H2,1-2H3,(H,33,36)/t30-/m0/s1
InChIKeyVIBGKWRYMLMMOD-PMERELPUSA-N
MW530.67 g/mol
LogP5.17
Rot. Bonds12

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

(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100574698) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100574698
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCOc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H38N2O5/c1-37-27-19-28(38-2)21-29(20-27)39-23-31(35)34(22-25-14-8-4-9-15-25)30(18-24-12-6-3-7-13-24)32(36)33-26-16-10-5-11-17-26/h3-4,6-9,12-15,19-21,26,30H,5,10-11,16-18,22-23H2,1-2H3,(H,33,36)/t30-/m0/s1
InChIKeyVIBGKWRYMLMMOD-PMERELPUSA-N
XLogP5.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175814
(2R)-2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574328
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
2-[benzyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175864
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841
2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132614341
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
(2S)-2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574876
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247839
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100589148
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100574698) is (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is VIBGKWRYMLMMOD-PMERELPUSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-37-27-19-28(38-2)21-29(20-27)39-23-31(35)34(22-25-14-8-4-9-15-25)30(18-24-12-6-3-7-13-24)32(36)33-26-16-10-5-11-17-26/h3-4,6-9,12-15,19-21,26,30H,5,10-11,16-18,22-23H2,1-2H3,(H,33,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 530.67 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100574698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).