tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate

C22H32F3N5O5 — CID 53258913

About tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate (PubChem CID 53258913) has the molecular formula C22H32F3N5O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate
• PubChem CID: 53258913
• Molecular Formula: C22H32F3N5O5
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate
• SMILES: CCC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CC(F)(F)C1
• InChI: InChI=1S/C22H32F3N5O5/c1-7-20(5,23)10-13(26-18(34)35-19(2,3)4)16(32)28-21(11-22(24,25)12-21)15(31)17(33)27-14-8-9-30(6)29-14/h8-9,13H,7,10-12H2,1-6H3,(H,26,34)(H,28,32)(H,27,29,33)/t13-,20?/m0/s1
• InChIKey: YLWIUJUZEAXIEP-SZQRVLIRSA-N
• XLogP: 2.63
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.63
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)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate (CID 53258913) is tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate is CCC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CC(F)(F)C1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate?

The InChIKey is YLWIUJUZEAXIEP-SZQRVLIRSA-N. The full InChI is InChI=1S/C22H32F3N5O5/c1-7-20(5,23)10-13(26-18(34)35-19(2,3)4)16(32)28-21(11-22(24,25)12-21)15(31)17(33)27-14-8-9-30(6)29-14/h8-9,13H,7,10-12H2,1-6H3,(H,26,34)(H,28,32)(H,27,29,33)/t13-,20?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate has a molecular weight of 503.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[3,3-difluoro-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-4-fluoro-4-methyl-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 53258913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).