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

C32H37BrN2O2 — CID 100630900

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37BrN2O2/c1-23-16-17-24(2)27(18-23)21-31(36)35(22-26-12-9-13-28(33)19-26)30(20-25-10-5-3-6-11-25)32(37)34-29-14-7-4-8-15-29/h3,5-6,9-13,16-19,29-30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t30-/m1/s1
InChIKeyLMAUPFIBRMTUNH-SSEXGKCCSA-N
MW561.56 g/mol
LogP6.70
Rot. Bonds9

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

(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100630900) has the molecular formula C32H37BrN2O2 and a molecular weight of 561.56 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100630900
Molecular FormulaC32H37BrN2O2
Molecular Weight561.56 g/mol
Exact Mass560.20
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C32H37BrN2O2/c1-23-16-17-24(2)27(18-23)21-31(36)35(22-26-12-9-13-28(33)19-26)30(20-25-10-5-3-6-11-25)32(37)34-29-14-7-4-8-15-29/h3,5-6,9-13,16-19,29-30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t30-/m1/s1
InChIKeyLMAUPFIBRMTUNH-SSEXGKCCSA-N
XLogP6.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133264274
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100564371
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
N-cyclopentyl-2-[[2-(2,5-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261544
2-[(2-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177164
(2S)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100537311
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100581156
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100626438
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100632468
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520182

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100630900) is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(C)c(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is LMAUPFIBRMTUNH-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37BrN2O2/c1-23-16-17-24(2)27(18-23)21-31(36)35(22-26-12-9-13-28(33)19-26)30(20-25-10-5-3-6-11-25)32(37)34-29-14-7-4-8-15-29/h3,5-6,9-13,16-19,29-30H,4,7-8,14-15,20-22H2,1-2H3,(H,34,37)/t30-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 561.56 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100630900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).