3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid

C23H30N2O4S — CID 87440493

About 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid

3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid (PubChem CID 87440493) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
• PubChem CID: 87440493
• Molecular Formula: C23H30N2O4S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.19
• IUPAC Name: 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
• SMILES: CN1C(=O)C(C2C=CCC2)(C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)NC1=S
• InChI: InChI=1S/C23H30N2O4S/c1-25-20(29)23(16-4-2-3-5-16,19(28)24-21(25)30)17(18(26)27)12-22-9-13-6-14(10-22)8-15(7-13)11-22/h2,4,13-17H,3,5-12H2,1H3,(H,26,27)(H,24,28,30)
• InChIKey: STTCXRMOFGKIHF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid?

The IUPAC name of 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid (CID 87440493) is 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid.

What is the SMILES notation for 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid?

The canonical SMILES for 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid is CN1C(=O)C(C2C=CCC2)(C(CC23CC4CC(CC(C4)C2)C3)C(=O)O)C(=O)NC1=S.

What is the InChIKey of 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid?

The InChIKey is STTCXRMOFGKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-25-20(29)23(16-4-2-3-5-16,19(28)24-21(25)30)17(18(26)27)12-22-9-13-6-14(10-22)8-15(7-13)11-22/h2,4,13-17H,3,5-12H2,1H3,(H,26,27)(H,24,28,30).

What are the key properties of 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid?

3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid has a molecular weight of 430.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid is sourced from PubChem (CID 87440493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).