(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C31H34Cl2N2O3 — CID 100581094

IUPAC(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34Cl2N2O3/c1-22-9-8-12-24(17-22)20-35(30(36)21-38-29-16-15-25(32)19-27(29)33)28(18-23-10-4-2-5-11-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-17,19,26,28H,3,6-7,13-14,18,20-21H2,1H3,(H,34,37)/t28-/m0/s1
InChIKeyRBXIHULLFNEQLD-NDEPHWFRSA-N
MW553.53 g/mol
LogP6.77
Rot. Bonds10

About (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100581094) has the molecular formula C31H34Cl2N2O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100581094
Molecular FormulaC31H34Cl2N2O3
Molecular Weight553.53 g/mol
Exact Mass552.19
IUPAC Name(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C31H34Cl2N2O3/c1-22-9-8-12-24(17-22)20-35(30(36)21-38-29-16-15-25(32)19-27(29)33)28(18-23-10-4-2-5-11-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-17,19,26,28H,3,6-7,13-14,18,20-21H2,1H3,(H,34,37)/t28-/m0/s1
InChIKeyRBXIHULLFNEQLD-NDEPHWFRSA-N
XLogP6.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100504165
N-cyclopentyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261274
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
(2R)-N-cyclohexyl-2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585674
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598623
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
(2S)-N-cyclohexyl-2-[[2-(3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585608
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585744
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133251217
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100585719
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176479
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508421

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100581094) is (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is RBXIHULLFNEQLD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3/c1-22-9-8-12-24(17-22)20-35(30(36)21-38-29-16-15-25(32)19-27(29)33)28(18-23-10-4-2-5-11-23)31(37)34-26-13-6-3-7-14-26/h2,4-5,8-12,15-17,19,26,28H,3,6-7,13-14,18,20-21H2,1H3,(H,34,37)/t28-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 553.53 g/mol, XLogP of 6.77, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100581094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).