(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H37BrN2O3 — CID 100630215

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37BrN2O3/c1-23-16-17-24(2)30(18-23)38-22-31(36)35(21-26-12-9-13-27(33)19-26)29(20-25-10-5-3-6-11-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28-29H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyINGOIRGOOJUZHO-LJAQVGFWSA-N
MW577.56 g/mol
LogP6.53
Rot. Bonds10

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100630215) has the molecular formula C32H37BrN2O3 and a molecular weight of 577.56 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100630215
Molecular FormulaC32H37BrN2O3
Molecular Weight577.56 g/mol
Exact Mass576.20
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37BrN2O3/c1-23-16-17-24(2)30(18-23)38-22-31(36)35(21-26-12-9-13-27(33)19-26)29(20-25-10-5-3-6-11-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28-29H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1
InChIKeyINGOIRGOOJUZHO-LJAQVGFWSA-N
XLogP6.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598901
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263917
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253036
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630900
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100541914
2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253044
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669705
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100630215) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is INGOIRGOOJUZHO-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37BrN2O3/c1-23-16-17-24(2)30(18-23)38-22-31(36)35(21-26-12-9-13-27(33)19-26)29(20-25-10-5-3-6-11-25)32(37)34-28-14-7-4-8-15-28/h3,5-6,9-13,16-19,28-29H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 577.56 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100630215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).