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

C22H25Br2ClN2O3 — CID 100729305

IUPAC(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25Br2ClN2O3/c1-14(2)11-26-22(29)15(3)27(12-16-5-4-6-17(23)9-16)21(28)13-30-20-8-7-18(25)10-19(20)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyMQOVETIMNILJGU-HNNXBMFYSA-N
MW560.71 g/mol
LogP5.43
Rot. Bonds9

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

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100729305) has the molecular formula C22H25Br2ClN2O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100729305
Molecular FormulaC22H25Br2ClN2O3
Molecular Weight560.71 g/mol
Exact Mass557.99
IUPAC Name(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25Br2ClN2O3/c1-14(2)11-26-22(29)15(3)27(12-16-5-4-6-17(23)9-16)21(28)13-30-20-8-7-18(25)10-19(20)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyMQOVETIMNILJGU-HNNXBMFYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132729931
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132738648
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100730834
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
(2R)-2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100729424
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211494
(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 (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100729305) is (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is MQOVETIMNILJGU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25Br2ClN2O3/c1-14(2)11-26-22(29)15(3)27(12-16-5-4-6-17(23)9-16)21(28)13-30-20-8-7-18(25)10-19(20)24/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 560.71 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100729305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).