(2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H25F6NO6 — CID 91457471

About (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 91457471) has the molecular formula C32H25F6NO6 and a molecular weight of 633.54 g/mol. Its IUPAC name is (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 91457471
• Molecular Formula: C32H25F6NO6
• Molecular Weight: 633.54 g/mol
• Exact Mass: 633.16
• IUPAC Name: (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: O=C(C=C(C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H25F6NO6/c33-31(34,35)23-12-22(13-24(14-23)32(36,37)38)26(40)15-25(21-10-5-17-3-1-2-4-20(17)11-21)28(42)18-6-8-19(9-7-18)29(43)39-16-27(41)30(44)45/h5-15,27,41H,1-4,16H2,(H,39,43)(H,44,45)/t27-/m1/s1
• InChIKey: GFVVEOZSGWCTTA-HHHXNRCGSA-N
• XLogP: 5.93
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.54
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 91457471) is (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(C=C(C(=O)c1ccc(C(=O)NC[C@@H](O)C(=O)O)cc1)c1ccc2c(c1)CCCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is GFVVEOZSGWCTTA-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H25F6NO6/c33-31(34,35)23-12-22(13-24(14-23)32(36,37)38)26(40)15-25(21-10-5-17-3-1-2-4-20(17)11-21)28(42)18-6-8-19(9-7-18)29(43)39-16-27(41)30(44)45/h5-15,27,41H,1-4,16H2,(H,39,43)(H,44,45)/t27-/m1/s1.

What are the key properties of (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid?

(2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 633.54 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[4-[4-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 91457471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).