2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

C26H28Cl2N4O4 — CID 118417221

About 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide

2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 118417221) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• PubChem CID: 118417221
• Molecular Formula: C26H28Cl2N4O4
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1
• InChI: InChI=1S/C26H28Cl2N4O4/c1-16(2)21(29-22(33)19-15-17(27)9-10-20(19)28)23(34)31-13-11-26(12-14-31)24(35)30(3)25(36)32(26)18-7-5-4-6-8-18/h4-10,15-16,21H,11-14H2,1-3H3,(H,29,33)/t21-/m1/s1
• InChIKey: VLNHDIUXVAENAZ-OAQYLSRUSA-N
• XLogP: 4.21
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide (CID 118417221) is 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccccc1.

What is the InChIKey of 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?

The InChIKey is VLNHDIUXVAENAZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-16(2)21(29-22(33)19-15-17(27)9-10-20(19)28)23(34)31-13-11-26(12-14-31)24(35)30(3)25(36)32(26)18-7-5-4-6-8-18/h4-10,15-16,21H,11-14H2,1-3H3,(H,29,33)/t21-/m1/s1.

What are the key properties of 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide?

2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 531.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[(2R)-3-methyl-1-(3-methyl-2,4-dioxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 118417221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).