2-(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 87440491

IUPAC2-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
SMILESCN1C(=O)C(C2C=CCC2)(C(C)(C(=O)O)C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-21(19(28)29,22-10-13-7-14(11-22)9-15(8-13)12-22)23(16-5-3-4-6-16)17(26)24-20(30)25(2)18(23)27/h3,5,13-16H,4,6-12H2,1-2H3,(H,28,29)(H,24,26,30)
InChIKeyHIKUHPFUZLYJRK-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.12
Rot. Bonds4

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

2-(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 87440491) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-(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 Name2-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
PubChem CID87440491
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid
SMILESCN1C(=O)C(C2C=CCC2)(C(C)(C(=O)O)C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S
InChIInChI=1S/C23H30N2O4S/c1-21(19(28)29,22-10-13-7-14(11-22)9-15(8-13)12-22)23(16-5-3-4-6-16)17(26)24-20(30)25(2)18(23)27/h3,5,13-16H,4,6-12H2,1-2H3,(H,28,29)(H,24,26,30)
InChIKeyHIKUHPFUZLYJRK-UHFFFAOYSA-N
XLogP3.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(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 2-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid (CID 87440491) is 2-(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 2-(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 2-(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(C)(C(=O)O)C23CC4CC(CC(C4)C2)C3)C(=O)NC1=S.
What is the InChIKey of 2-(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 HIKUHPFUZLYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-21(19(28)29,22-10-13-7-14(11-22)9-15(8-13)12-22)23(16-5-3-4-6-16)17(26)24-20(30)25(2)18(23)27/h3,5,13-16H,4,6-12H2,1-2H3,(H,28,29)(H,24,26,30).
What are the key properties of 2-(1-adamantyl)-2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propanoic acid?
2-(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, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(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 87440491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).