(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate

C24H27F2N5O5 — CID 91235335

About (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate

(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate (PubChem CID 91235335) has the molecular formula C24H27F2N5O5 and a molecular weight of 503.51 g/mol. Its IUPAC name is (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
• PubChem CID: 91235335
• Molecular Formula: C24H27F2N5O5
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.20
• IUPAC Name: (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate
• SMILES: N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)ON2CCC3(CC2)CC(=O)NC3=O)CC1
• InChI: InChI=1S/C24H27F2N5O5/c25-24(26,12-16-4-2-1-3-5-16)13-17(19(33)30-23(15-27)6-7-23)28-21(35)36-31-10-8-22(9-11-31)14-18(32)29-20(22)34/h1-5,17H,6-14H2,(H,28,35)(H,30,33)(H,29,32,34)/t17-/m0/s1
• InChIKey: WVMHZLKPVYLLAC-KRWDZBQOSA-N
• XLogP: 1.57
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The IUPAC name of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate (CID 91235335) is (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate.

What is the SMILES notation for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The canonical SMILES for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate is N#CC1(NC(=O)[C@H](CC(F)(F)Cc2ccccc2)NC(=O)ON2CCC3(CC2)CC(=O)NC3=O)CC1.

What is the InChIKey of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

The InChIKey is WVMHZLKPVYLLAC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F2N5O5/c25-24(26,12-16-4-2-1-3-5-16)13-17(19(33)30-23(15-27)6-7-23)28-21(35)36-31-10-8-22(9-11-31)14-18(32)29-20(22)34/h1-5,17H,6-14H2,(H,28,35)(H,30,33)(H,29,32,34)/t17-/m0/s1.

What are the key properties of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate?

(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate has a molecular weight of 503.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxo-5-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 91235335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).