[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C23H29N3O5 — CID 9408555

About [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 9408555) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• PubChem CID: 9408555
• Molecular Formula: C23H29N3O5
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• SMILES: CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H29N3O5/c1-13(2)11-18(26-20(28)16-9-7-8-10-17(16)21(26)29)22(30)31-15(5)19(27)25-23(6,12-24)14(3)4/h7-10,13-15,18H,11H2,1-6H3,(H,25,27)/t15-,18-,23+/m1/s1
• InChIKey: GZZYIYGTRLTOPK-YLEKAMJDSA-N
• XLogP: 2.68
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The IUPAC name of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 9408555) is [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

What is the SMILES notation for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The canonical SMILES for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@H](C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The InChIKey is GZZYIYGTRLTOPK-YLEKAMJDSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-13(2)11-18(26-20(28)16-9-7-8-10-17(16)21(26)29)22(30)31-15(5)19(27)25-23(6,12-24)14(3)4/h7-10,13-15,18H,11H2,1-6H3,(H,25,27)/t15-,18-,23+/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 427.50 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 9408555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).