4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid

C30H32F3N3O5 — CID 11753419

About 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid

4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid (PubChem CID 11753419) has the molecular formula C30H32F3N3O5 and a molecular weight of 571.60 g/mol. Its IUPAC name is 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
• PubChem CID: 11753419
• Molecular Formula: C30H32F3N3O5
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.23
• IUPAC Name: 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid
• SMILES: O=C(O)c1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
• InChI: InChI=1S/C30H32F3N3O5/c31-30(32,33)22-8-4-7-21(18-22)25-13-14-26(41-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-23-11-9-20(10-12-23)29(39)40/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)(H,39,40)/t24-/m0/s1
• InChIKey: UQYZWTMRLNSGRC-DEOSSOPVSA-N
• XLogP: 5.96
• TPSA: 120.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid?

The IUPAC name of 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid (CID 11753419) is 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid.

What is the SMILES notation for 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid?

The canonical SMILES for 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid is O=C(O)c1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1.

What is the InChIKey of 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid?

The InChIKey is UQYZWTMRLNSGRC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32F3N3O5/c31-30(32,33)22-8-4-7-21(18-22)25-13-14-26(41-25)28(38)36-24(17-19-5-2-1-3-6-19)27(37)35-16-15-34-23-11-9-20(10-12-23)29(39)40/h4,7-14,18-19,24,34H,1-3,5-6,15-17H2,(H,35,37)(H,36,38)(H,39,40)/t24-/m0/s1.

What are the key properties of 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid?

4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid has a molecular weight of 571.60 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-3-cyclohexyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]amino]propanoyl]amino]ethylamino]benzoic acid is sourced from PubChem (CID 11753419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).