(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H22F7N3O7 — CID 10232587

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10232587) has the molecular formula C25H22F7N3O7 and a molecular weight of 609.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 10232587
• Molecular Formula: C25H22F7N3O7
• Molecular Weight: 609.45 g/mol
• Exact Mass: 609.13
• IUPAC Name: (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C25H22F7N3O7/c1-10(2)20(35-24(41)23(40)33-14-6-4-3-5-11(14)25(30,31)32)22(39)34-15(8-17(37)38)16(36)9-42-21-18(28)12(26)7-13(27)19(21)29/h3-7,10,15,20H,8-9H2,1-2H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)/t15-,20-/m0/s1
• InChIKey: AWSNOGJUHYLCCA-YWZLYKJASA-N
• XLogP: 2.95
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	2.95
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 (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10232587) is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is AWSNOGJUHYLCCA-YWZLYKJASA-N. The full InChI is InChI=1S/C25H22F7N3O7/c1-10(2)20(35-24(41)23(40)33-14-6-4-3-5-11(14)25(30,31)32)22(39)34-15(8-17(37)38)16(36)9-42-21-18(28)12(26)7-13(27)19(21)29/h3-7,10,15,20H,8-9H2,1-2H3,(H,33,40)(H,34,39)(H,35,41)(H,37,38)/t15-,20-/m0/s1.

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 609.45 g/mol, XLogP of 2.95, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10232587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).