(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

C28H35BrCl2N2O3 — CID 100505287

IUPAC(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C28H35BrCl2N2O3/c1-18(27(35)32-20-9-6-5-7-10-20)33(16-21-23(30)11-8-12-24(21)31)26(34)17-36-25-14-13-19(15-22(25)29)28(2,3)4/h8,11-15,18,20H,5-7,9-10,16-17H2,1-4H3,(H,32,35)/t18-/m0/s1
InChIKeyFICAIHGZVFRUPK-SFHVURJKSA-N
MW598.41 g/mol
LogP7.30
Rot. Bonds8

About (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100505287) has the molecular formula C28H35BrCl2N2O3 and a molecular weight of 598.41 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100505287
Molecular FormulaC28H35BrCl2N2O3
Molecular Weight598.41 g/mol
Exact Mass596.12
IUPAC Name(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESC[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C28H35BrCl2N2O3/c1-18(27(35)32-20-9-6-5-7-10-20)33(16-21-23(30)11-8-12-24(21)31)26(34)17-36-25-14-13-19(15-22(25)29)28(2,3)4/h8,11-15,18,20H,5-7,9-10,16-17H2,1-4H3,(H,32,35)/t18-/m0/s1
InChIKeyFICAIHGZVFRUPK-SFHVURJKSA-N
XLogP7.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.41
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629089
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100662028
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133212520
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132684684
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505437
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632758
(2R)-N-cyclohexyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 100501532
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505210
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 100501573
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100598694
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132632755
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132631637

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100505287) is (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is FICAIHGZVFRUPK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H35BrCl2N2O3/c1-18(27(35)32-20-9-6-5-7-10-20)33(16-21-23(30)11-8-12-24(21)31)26(34)17-36-25-14-13-19(15-22(25)29)28(2,3)4/h8,11-15,18,20H,5-7,9-10,16-17H2,1-4H3,(H,32,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 598.41 g/mol, XLogP of 7.30, 8 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-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100505287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).