(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

C41H44F3N3O5 — CID 69177157

About (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

(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 (PubChem CID 69177157) has the molecular formula C41H44F3N3O5 and a molecular weight of 715.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 69177157
• Molecular Formula: C41H44F3N3O5
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.32
• IUPAC Name: (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
• SMILES: CC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C3C4CN(Cc5ccccc5)CC43)cc2)C(=O)O)cc1
• InChI: InChI=1S/C41H44F3N3O5/c1-40(2,3)29-13-19-33(20-14-29)52-36(38(48)49)23-27-9-17-32(18-10-27)51-22-21-47(39(50)45-31-15-11-30(12-16-31)41(42,43)44)37-34-25-46(26-35(34)37)24-28-7-5-4-6-8-28/h4-20,34-37H,21-26H2,1-3H3,(H,45,50)(H,48,49)/t34?,35?,36-,37?/m0/s1
• InChIKey: KSQWHLXIVUTVCX-UKECCXRRSA-N
• XLogP: 8.12
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)c1ccc(O[C@@H](Cc2ccc(OCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C3C4CN(Cc5ccccc5)CC43)cc2)C(=O)O)cc1.

What is the InChIKey of (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?

The InChIKey is KSQWHLXIVUTVCX-UKECCXRRSA-N. The full InChI is InChI=1S/C41H44F3N3O5/c1-40(2,3)29-13-19-33(20-14-29)52-36(38(48)49)23-27-9-17-32(18-10-27)51-22-21-47(39(50)45-31-15-11-30(12-16-31)41(42,43)44)37-34-25-46(26-35(34)37)24-28-7-5-4-6-8-28/h4-20,34-37H,21-26H2,1-3H3,(H,45,50)(H,48,49)/t34?,35?,36-,37?/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 715.81 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 69177157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).