(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H32BrClN2O3 — CID 100744939

IUPAC(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)COc1ccc(Br)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C29H32BrClN2O3/c1-20(2)17-32-29(35)26(15-22-10-5-4-6-11-22)33(18-23-12-8-7-9-21(23)3)28(34)19-36-27-14-13-24(30)16-25(27)31/h4-14,16,20,26H,15,17-19H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyVXSNLHNOMUMMDU-SANMLTNESA-N
MW571.94 g/mol
LogP6.20
Rot. Bonds11

About (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100744939) has the molecular formula C29H32BrClN2O3 and a molecular weight of 571.94 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100744939
Molecular FormulaC29H32BrClN2O3
Molecular Weight571.94 g/mol
Exact Mass570.13
IUPAC Name(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCc1ccccc1CN(C(=O)COc1ccc(Br)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C
InChIInChI=1S/C29H32BrClN2O3/c1-20(2)17-32-29(35)26(15-22-10-5-4-6-11-22)33(18-23-12-8-7-9-21(23)3)28(34)19-36-27-14-13-24(30)16-25(27)31/h4-14,16,20,26H,15,17-19H2,1-3H3,(H,32,35)/t26-/m0/s1
InChIKeyVXSNLHNOMUMMDU-SANMLTNESA-N
XLogP6.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.94
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744779
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232755
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744899
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232759
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232827
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171194
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733629
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100613102
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132625952
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532912
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100744939) is (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1Cl)[C@@H](Cc1ccccc1)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is VXSNLHNOMUMMDU-SANMLTNESA-N. The full InChI is InChI=1S/C29H32BrClN2O3/c1-20(2)17-32-29(35)26(15-22-10-5-4-6-11-22)33(18-23-12-8-7-9-21(23)3)28(34)19-36-27-14-13-24(30)16-25(27)31/h4-14,16,20,26H,15,17-19H2,1-3H3,(H,32,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 571.94 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100744939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).