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

C30H33BrN2O4 — CID 100523641

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33BrN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyPTJZTEDBNBHNDH-AREMUKBSSA-N
MW565.51 g/mol
LogP5.54
Rot. Bonds11

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

(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100523641) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100523641
Molecular FormulaC30H33BrN2O4
Molecular Weight565.51 g/mol
Exact Mass564.16
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1
InChIInChI=1S/C30H33BrN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m1/s1
InChIKeyPTJZTEDBNBHNDH-AREMUKBSSA-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

(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513860
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100600739
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633054
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528115
(2S)-2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100527341
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175810
2-[(4-bromophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253395
2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253444
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100507174
2-[benzyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175887
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175884
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100513841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100523641) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is PTJZTEDBNBHNDH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-36-27-13-7-8-14-28(27)37-21-29(34)33(20-23-15-17-24(31)18-16-23)26(19-22-9-3-2-4-10-22)30(35)32-25-11-5-6-12-25/h2-4,7-10,13-18,25-26H,5-6,11-12,19-21H2,1H3,(H,32,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-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 (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100523641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).