tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate

C22H32FN5O5 — CID 71476849

About tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71476849) has the molecular formula C22H32FN5O5 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 71476849
• Molecular Formula: C22H32FN5O5
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.24
• IUPAC Name: tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cn1ccc(NC(=O)C(=O)C2(NC(=O)[C@H](CC3(F)CCCC3)NC(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C22H32FN5O5/c1-20(2,3)33-19(32)24-14(13-21(23)8-5-6-9-21)17(30)26-22(10-11-22)16(29)18(31)25-15-7-12-28(4)27-15/h7,12,14H,5-6,8-11,13H2,1-4H3,(H,24,32)(H,26,30)(H,25,27,31)/t14-/m0/s1
• InChIKey: DGANTDQWWFXVDJ-AWEZNQCLSA-N
• XLogP: 2.14
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate (CID 71476849) is tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate is Cn1ccc(NC(=O)C(=O)C2(NC(=O)[C@H](CC3(F)CCCC3)NC(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is DGANTDQWWFXVDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H32FN5O5/c1-20(2,3)33-19(32)24-14(13-21(23)8-5-6-9-21)17(30)26-22(10-11-22)16(29)18(31)25-15-7-12-28(4)27-15/h7,12,14H,5-6,8-11,13H2,1-4H3,(H,24,32)(H,26,30)(H,25,27,31)/t14-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 465.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclopropyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71476849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).