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

C26H27F4N3O7 — CID 10120656

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10120656) has the molecular formula C26H27F4N3O7 and a molecular weight of 569.51 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylethylamino)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-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 10120656
• Molecular Formula: C26H27F4N3O7
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.18
• IUPAC Name: (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C26H27F4N3O7/c1-13(2)22(33-26(39)25(38)31-9-8-14-6-4-3-5-7-14)24(37)32-17(11-19(35)36)18(34)12-40-23-20(29)15(27)10-16(28)21(23)30/h3-7,10,13,17,22H,8-9,11-12H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t17-,22-/m0/s1
• InChIKey: WTDVEFVYINBNSI-JTSKRJEESA-N
• XLogP: 1.65
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	1.65
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-phenylethylamino)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-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10120656) is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylethylamino)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-phenylethylamino)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-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)NCCc1ccccc1)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-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is WTDVEFVYINBNSI-JTSKRJEESA-N. The full InChI is InChI=1S/C26H27F4N3O7/c1-13(2)22(33-26(39)25(38)31-9-8-14-6-4-3-5-7-14)24(37)32-17(11-19(35)36)18(34)12-40-23-20(29)15(27)10-16(28)21(23)30/h3-7,10,13,17,22H,8-9,11-12H2,1-2H3,(H,31,38)(H,32,37)(H,33,39)(H,35,36)/t17-,22-/m0/s1.

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

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(2-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 569.51 g/mol, XLogP of 1.65, 13 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-phenylethylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10120656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).