N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane

C34H52ClN7O2 — CID 159665906

About N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane

N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane (PubChem CID 159665906) has the molecular formula C34H52ClN7O2 and a molecular weight of 626.29 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane
• PubChem CID: 159665906
• Molecular Formula: C34H52ClN7O2
• Molecular Weight: 626.29 g/mol
• Exact Mass: 625.39
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane
• SMILES: C.N.[H]/N=C(\N)CNC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cncc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C33H45ClN6O2.CH4.H3N/c1-31(2,3)14-13-26(21-7-9-22(10-8-21)29(41)38-20-27(35)36)40-30(42)28(23-17-25(34)19-37-18-23)39-33(40)15-11-24(12-16-33)32(4,5)6;;/h7-10,17-19,24,26H,11-16,20H2,1-6H3,(H3,35,36)(H,38,41);1H4;1H3/t24?,26-,33?;;/m1../s1
• InChIKey: WNLUMUYGXQZZTG-CPPOFNBPSA-N
• XLogP: 7.33
• TPSA: 159.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.29
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane (CID 159665906) is N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane is C.N.[H]/N=C(\N)CNC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cncc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane?

The InChIKey is WNLUMUYGXQZZTG-CPPOFNBPSA-N. The full InChI is InChI=1S/C33H45ClN6O2.CH4.H3N/c1-31(2,3)14-13-26(21-7-9-22(10-8-21)29(41)38-20-27(35)36)40-30(42)28(23-17-25(34)19-37-18-23)39-33(40)15-11-24(12-16-33)32(4,5)6;;/h7-10,17-19,24,26H,11-16,20H2,1-6H3,(H3,35,36)(H,38,41);1H4;1H3/t24?,26-,33?;;/m1../s1.

What are the key properties of N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane?

N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane has a molecular weight of 626.29 g/mol, XLogP of 7.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[(1R)-1-[8-tert-butyl-2-(5-chloro-3-pyridinyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzamide;azane;methane is sourced from PubChem (CID 159665906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).