(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride

C34H41Cl2F3N2O4 — CID 69176065

IUPAC(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride
SMILESCC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCN3CC4C(NCc5cccc(C(F)(F)F)c5)[C@H]4C3)cc2)C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C34H39F3N2O4.2ClH/c1-33(2,3)24-9-13-27(14-10-24)43-30(32(40)41)18-22-7-11-26(12-8-22)42-16-15-39-20-28-29(21-39)31(28)38-19-23-5-4-6-25(17-23)34(35,36)37;;/h4-14,17,28-31,38H,15-16,18-21H2,1-3H3,(H,40,41);2*1H/t28-,29?,30-,31?;;/m0../s1
InChIKeyLYPPNVZFHIIEPK-DKAOUFFYSA-N
MW669.61 g/mol
LogP7.02
Rot. Bonds12

About (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride

(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride (PubChem CID 69176065) has the molecular formula C34H41Cl2F3N2O4 and a molecular weight of 669.61 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride
PubChem CID69176065
Molecular FormulaC34H41Cl2F3N2O4
Molecular Weight669.61 g/mol
Exact Mass668.24
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride
SMILESCC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCN3CC4C(NCc5cccc(C(F)(F)F)c5)[C@H]4C3)cc2)C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C34H39F3N2O4.2ClH/c1-33(2,3)24-9-13-27(14-10-24)43-30(32(40)41)18-22-7-11-26(12-8-22)42-16-15-39-20-28-29(21-39)31(28)38-19-23-5-4-6-25(17-23)34(35,36)37;;/h4-14,17,28-31,38H,15-16,18-21H2,1-3H3,(H,40,41);2*1H/t28-,29?,30-,31?;;/m0../s1
InChIKeyLYPPNVZFHIIEPK-DKAOUFFYSA-N
XLogP7.02
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.61
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride with MolForge

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Related Compounds

ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821734
(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 87724163
(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-(2,4,5-trifluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid;hydrochloride
CID 69177259
(2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid
CID 69177157
(2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 87724294
(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177447
(2S)-2-ethoxy-3-[4-[2-[[(1R,5S)-3-[3-(trifluoromethyl)benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177449
ethyl (2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69177318
(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride
CID 69191478
(2R)-2-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541246
ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176932
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride (CID 69176065) is (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride is CC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCN3CC4C(NCc5cccc(C(F)(F)F)c5)[C@H]4C3)cc2)C(=O)O)cc1.Cl.Cl.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride?
The InChIKey is LYPPNVZFHIIEPK-DKAOUFFYSA-N. The full InChI is InChI=1S/C34H39F3N2O4.2ClH/c1-33(2,3)24-9-13-27(14-10-24)43-30(32(40)41)18-22-7-11-26(12-8-22)42-16-15-39-20-28-29(21-39)31(28)38-19-23-5-4-6-25(17-23)34(35,36)37;;/h4-14,17,28-31,38H,15-16,18-21H2,1-3H3,(H,40,41);2*1H/t28-,29?,30-,31?;;/m0../s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride?
(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride has a molecular weight of 669.61 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 69176065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).