3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H24F5N3O6 — CID 20639721

About 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 20639721) has the molecular formula C26H24F5N3O6 and a molecular weight of 569.48 g/mol. Its IUPAC name is 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 20639721
• Molecular Formula: C26H24F5N3O6
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.16
• IUPAC Name: 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H24F5N3O6/c1-11(2)23(33-25(38)18-7-12-6-13(27)4-5-17(12)34(18)3)26(39)32-16(9-20(36)37)19(35)10-40-24-21(30)14(28)8-15(29)22(24)31/h4-8,11,16,23H,9-10H2,1-3H3,(H,32,39)(H,33,38)(H,36,37)/t16?,23-/m0/s1
• InChIKey: DPEOHMYVSHDSMR-KESSSICBSA-N
• XLogP: 3.24
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 20639721) is 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is DPEOHMYVSHDSMR-KESSSICBSA-N. The full InChI is InChI=1S/C26H24F5N3O6/c1-11(2)23(33-25(38)18-7-12-6-13(27)4-5-17(12)34(18)3)26(39)32-16(9-20(36)37)19(35)10-40-24-21(30)14(28)8-15(29)22(24)31/h4-8,11,16,23H,9-10H2,1-3H3,(H,32,39)(H,33,38)(H,36,37)/t16?,23-/m0/s1.

What are the key properties of 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 569.48 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 20639721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).