2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C24H41N5O5 — CID 20825346

About 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 20825346) has the molecular formula C24H41N5O5 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

• Compound Name: 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• PubChem CID: 20825346
• Molecular Formula: C24H41N5O5
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.31
• IUPAC Name: 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
• SMILES: CC(C)OCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H41N5O5/c1-18(2)33-14-15-34-22(31)27-21(29-10-12-32-13-11-29)26-19(16-23(3,4)5)20(30)28-24(17-25)8-6-7-9-24/h18-19H,6-16H2,1-5H3,(H,28,30)(H,26,27,31)
• InChIKey: LSJRPMYZHOPPII-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The IUPAC name of 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 20825346) is 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

What is the SMILES notation for 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The canonical SMILES for 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CC(C)OCCOC(=O)N/C(=N\C(CC(C)(C)C)C(=O)NC1(C#N)CCCC1)N1CCOCC1.

What is the InChIKey of 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

The InChIKey is LSJRPMYZHOPPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O5/c1-18(2)33-14-15-34-22(31)27-21(29-10-12-32-13-11-29)26-19(16-23(3,4)5)20(30)28-24(17-25)8-6-7-9-24/h18-19H,6-16H2,1-5H3,(H,28,30)(H,26,27,31).

What are the key properties of 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?

2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 479.62 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yloxyethyl N-[N-[1-[(1-cyanocyclopentyl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 20825346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).