2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid

C27H37N3O10S — CID 144538562

About 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid

2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 144538562) has the molecular formula C27H37N3O10S and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid
• PubChem CID: 144538562
• Molecular Formula: C27H37N3O10S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.22
• IUPAC Name: 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid
• SMILES: CCC1(CC)C(=O)NC(=S)N(C(CCC(=O)O)C(=O)O)C1=O.O=C(O)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO4.C13H18N2O6S/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;1-3-13(4-2)10(20)14-12(22)15(11(13)21)7(9(18)19)5-6-8(16)17/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);7H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,14,20,22)
• InChIKey: FZHBWQYRFNEQCL-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 199.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid?

The IUPAC name of 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid (CID 144538562) is 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid.

What is the SMILES notation for 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid?

The canonical SMILES for 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid is CCC1(CC)C(=O)NC(=S)N(C(CCC(=O)O)C(=O)O)C1=O.O=C(O)CCCCCNC(=O)OCc1ccccc1.

What is the InChIKey of 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid?

The InChIKey is FZHBWQYRFNEQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4.C13H18N2O6S/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12;1-3-13(4-2)10(20)14-12(22)15(11(13)21)7(9(18)19)5-6-8(16)17/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17);7H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,14,20,22).

What are the key properties of 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid?

2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 595.67 g/mol, XLogP of 2.91, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)pentanedioic acid;6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 144538562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).