[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate

C25H37N5O3 — CID 123936414

About [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate

[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate (PubChem CID 123936414) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate
• PubChem CID: 123936414
• Molecular Formula: C25H37N5O3
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.29
• IUPAC Name: [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate
• SMILES: CNC(C(=O)OC12CC3CC(C1)CC(C(N)C(=O)N1C(C#N)CC4CC41)(C3)C2)C1(NC)CC1
• InChI: InChI=1S/C25H37N5O3/c1-28-20(25(29-2)3-4-25)22(32)33-24-10-14-5-15(11-24)9-23(8-14,13-24)19(27)21(31)30-17(12-26)6-16-7-18(16)30/h14-20,28-29H,3-11,13,27H2,1-2H3
• InChIKey: QTPXZLQJVQEWRI-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 120.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate?

The IUPAC name of [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate (CID 123936414) is [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate.

What is the SMILES notation for [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate?

The canonical SMILES for [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate is CNC(C(=O)OC12CC3CC(C1)CC(C(N)C(=O)N1C(C#N)CC4CC41)(C3)C2)C1(NC)CC1.

What is the InChIKey of [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate?

The InChIKey is QTPXZLQJVQEWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-28-20(25(29-2)3-4-25)22(32)33-24-10-14-5-15(11-24)9-23(8-14,13-24)19(27)21(31)30-17(12-26)6-16-7-18(16)30/h14-20,28-29H,3-11,13,27H2,1-2H3.

What are the key properties of [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate?

[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate has a molecular weight of 455.60 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate is sourced from PubChem (CID 123936414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).