N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide

C37H54ClN5O3 — CID 89081711

About N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide

N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide (PubChem CID 89081711) has the molecular formula C37H54ClN5O3 and a molecular weight of 652.32 g/mol. Its IUPAC name is N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide
• PubChem CID: 89081711
• Molecular Formula: C37H54ClN5O3
• Molecular Weight: 652.32 g/mol
• Exact Mass: 651.39
• IUPAC Name: N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide
• SMILES: [H]/N=C(\N)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3ccc(OC(C)C)c(Cl)c3)NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C37H54ClN5O3/c1-23(2)46-30-14-13-26(21-28(30)38)32-34(45)43(37(42-32)19-15-27(16-20-37)36(6,7)8)29(17-18-35(3,4)5)24-9-11-25(12-10-24)33(44)41-22-31(39)40/h9-14,21,23,27,29,32,42H,15-20,22H2,1-8H3,(H3,39,40)(H,41,44)
• InChIKey: LBFZLGSKAYIOPG-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 120.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.32
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide?

The IUPAC name of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide (CID 89081711) is N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide.

What is the SMILES notation for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide?

The canonical SMILES for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide is [H]/N=C(\N)CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3ccc(OC(C)C)c(Cl)c3)NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide?

The InChIKey is LBFZLGSKAYIOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54ClN5O3/c1-23(2)46-30-14-13-26(21-28(30)38)32-34(45)43(37(42-32)19-15-27(16-20-37)36(6,7)8)29(17-18-35(3,4)5)24-9-11-25(12-10-24)33(44)41-22-31(39)40/h9-14,21,23,27,29,32,42H,15-20,22H2,1-8H3,(H3,39,40)(H,41,44).

What are the key properties of N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide?

N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide has a molecular weight of 652.32 g/mol, XLogP of 7.77, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-iminoethyl)-4-[1-[8-tert-butyl-2-(3-chloro-4-propan-2-yloxyphenyl)-3-oxo-1,4-diazaspiro[4.5]decan-4-yl]-4,4-dimethylpentyl]benzamide is sourced from PubChem (CID 89081711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).