N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

C33H44FN5O2 — CID 143970586

About N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide

N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (PubChem CID 143970586) has the molecular formula C33H44FN5O2 and a molecular weight of 561.75 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
• PubChem CID: 143970586
• Molecular Formula: C33H44FN5O2
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.35
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc([C@@H](CCC(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C33H44FN5O2/c1-21(2)6-15-27(22-7-9-24(10-8-22)30(40)37-20-28(35)36)39-31(41)29(23-11-13-26(34)14-12-23)38-33(39)18-16-25(17-19-33)32(3,4)5/h7-14,21,25,27H,6,15-20H2,1-5H3,(H3,35,36)(H,37,40)/t25?,27-,33?/m1/s1
• InChIKey: CSZMVCAHOFWMKO-MNHRABBLSA-N
• XLogP: 6.23
• TPSA: 111.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide (CID 143970586) is N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is [H]/N=C(\N)CNC(=O)c1ccc([C@@H](CCC(C)C)N2C(=O)C(c3ccc(F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?

The InChIKey is CSZMVCAHOFWMKO-MNHRABBLSA-N. The full InChI is InChI=1S/C33H44FN5O2/c1-21(2)6-15-27(22-7-9-24(10-8-22)30(40)37-20-28(35)36)39-31(41)29(23-11-13-26(34)14-12-23)38-33(39)18-16-25(17-19-33)32(3,4)5/h7-14,21,25,27H,6,15-20H2,1-5H3,(H3,35,36)(H,37,40)/t25?,27-,33?/m1/s1.

What are the key properties of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide?

N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide has a molecular weight of 561.75 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzamide is sourced from PubChem (CID 143970586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).