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

C30H33BrN2O4 — CID 100518660

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33BrN2O4/c1-36-26-14-16-27(17-15-26)37-21-29(34)33(20-23-10-7-11-24(31)18-23)28(19-22-8-3-2-4-9-22)30(35)32-25-12-5-6-13-25/h2-4,7-11,14-18,25,28H,5-6,12-13,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyHREJLXHBHWKMEZ-NDEPHWFRSA-N
MW565.51 g/mol
LogP5.54
Rot. Bonds11

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

(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100518660) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100518660
Molecular FormulaC30H33BrN2O4
Molecular Weight565.51 g/mol
Exact Mass564.16
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C30H33BrN2O4/c1-36-26-14-16-27(17-15-26)37-21-29(34)33(20-23-10-7-11-24(31)18-23)28(19-22-8-3-2-4-9-22)30(35)32-25-12-5-6-13-25/h2-4,7-11,14-18,25,28H,5-6,12-13,19-21H2,1H3,(H,32,35)/t28-/m0/s1
InChIKeyHREJLXHBHWKMEZ-NDEPHWFRSA-N
XLogP5.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253067
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133247839
2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132620745
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249411
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-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522687
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100649561
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
N-cyclohexyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176572

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100518660) is (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is HREJLXHBHWKMEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-36-26-14-16-27(17-15-26)37-21-29(34)33(20-23-10-7-11-24(31)18-23)28(19-22-8-3-2-4-9-22)30(35)32-25-12-5-6-13-25/h2-4,7-11,14-18,25,28H,5-6,12-13,19-21H2,1H3,(H,32,35)/t28-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 565.51 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100518660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).