(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H35BrN2O3 — CID 100528115

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C31H35BrN2O3/c1-22-12-17-29(23(2)18-22)37-21-30(35)34(20-25-13-15-26(32)16-14-25)28(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27-28H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyVWBQTXMQIXDQQB-NDEPHWFRSA-N
MW563.54 g/mol
LogP6.14
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100528115) has the molecular formula C31H35BrN2O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100528115
Molecular FormulaC31H35BrN2O3
Molecular Weight563.54 g/mol
Exact Mass562.18
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1
InChIInChI=1S/C31H35BrN2O3/c1-22-12-17-29(23(2)18-22)37-21-30(35)34(20-25-13-15-26(32)16-14-25)28(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27-28H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t28-/m0/s1
InChIKeyVWBQTXMQIXDQQB-NDEPHWFRSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176885
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100523641
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100543108
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
N-cyclopentyl-2-[[2-(2-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263999
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132612145
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247420
N-cyclopentyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133263917
2-[(4-bromophenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250912
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132613829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100528115) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)c(C)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is VWBQTXMQIXDQQB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H35BrN2O3/c1-22-12-17-29(23(2)18-22)37-21-30(35)34(20-25-13-15-26(32)16-14-25)28(19-24-8-4-3-5-9-24)31(36)33-27-10-6-7-11-27/h3-5,8-9,12-18,27-28H,6-7,10-11,19-21H2,1-2H3,(H,33,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 563.54 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100528115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).