(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C28H30BrClN2O3 — CID 100740504

IUPAC(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C28H30BrClN2O3/c1-20(2)17-31-28(34)25(15-21-9-5-3-6-10-21)32(18-22-11-7-4-8-12-22)27(33)19-35-26-14-13-23(30)16-24(26)29/h3-14,16,20,25H,15,17-19H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyOQFDYUIEPOYUCE-RUZDIDTESA-N
MW557.92 g/mol
LogP5.89
Rot. Bonds11

About (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100740504) has the molecular formula C28H30BrClN2O3 and a molecular weight of 557.92 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100740504
Molecular FormulaC28H30BrClN2O3
Molecular Weight557.92 g/mol
Exact Mass556.11
IUPAC Name(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C28H30BrClN2O3/c1-20(2)17-31-28(34)25(15-21-9-5-3-6-10-21)32(18-22-11-7-4-8-12-22)27(33)19-35-26-14-13-23(30)16-24(26)29/h3-14,16,20,25H,15,17-19H2,1-2H3,(H,31,34)/t25-/m1/s1
InChIKeyOQFDYUIEPOYUCE-RUZDIDTESA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.92
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171194
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174157
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233419
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623697
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255772
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132729931
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132629347
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171440
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100740504) is (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is OQFDYUIEPOYUCE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30BrClN2O3/c1-20(2)17-31-28(34)25(15-21-9-5-3-6-10-21)32(18-22-11-7-4-8-12-22)27(33)19-35-26-14-13-23(30)16-24(26)29/h3-14,16,20,25H,15,17-19H2,1-2H3,(H,31,34)/t25-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 557.92 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100740504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).