(4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

C24H20F7N3O7 — CID 155090076

About (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid

(4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (PubChem CID 155090076) has the molecular formula C24H20F7N3O7 and a molecular weight of 595.42 g/mol. Its IUPAC name is (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

Molecular Properties

• Compound Name: (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• PubChem CID: 155090076
• Molecular Formula: C24H20F7N3O7
• Molecular Weight: 595.42 g/mol
• Exact Mass: 595.12
• IUPAC Name: (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid
• SMILES: C[C@H](NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H20F7N3O7/c1-10(32-22(39)23(40)33-12-4-2-11(3-5-12)24(29,30)31)21(38)34-15(6-7-17(36)37)16(35)9-41-20-18(27)13(25)8-14(26)19(20)28/h2-5,8,10,15H,6-7,9H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t10-,15-/m0/s1
• InChIKey: INJLLCPCVRBJLU-BONVTDFDSA-N
• XLogP: 2.70
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The IUPAC name of (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid (CID 155090076) is (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid.

What is the SMILES notation for (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The canonical SMILES for (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is C[C@H](NC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

The InChIKey is INJLLCPCVRBJLU-BONVTDFDSA-N. The full InChI is InChI=1S/C24H20F7N3O7/c1-10(32-22(39)23(40)33-12-4-2-11(3-5-12)24(29,30)31)21(38)34-15(6-7-17(36)37)16(35)9-41-20-18(27)13(25)8-14(26)19(20)28/h2-5,8,10,15H,6-7,9H2,1H3,(H,32,39)(H,33,40)(H,34,38)(H,36,37)/t10-,15-/m0/s1.

What are the key properties of (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid?

(4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid has a molecular weight of 595.42 g/mol, XLogP of 2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-oxo-4-[[(2S)-2-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-6-(2,3,5,6-tetrafluorophenoxy)hexanoic acid is sourced from PubChem (CID 155090076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).