diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C27H36N2O9S2 — CID 102394914

About diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 102394914) has the molecular formula C27H36N2O9S2 and a molecular weight of 596.72 g/mol. Its IUPAC name is diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• PubChem CID: 102394914
• Molecular Formula: C27H36N2O9S2
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.19
• IUPAC Name: diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
• SMILES: CCOC(=O)C(CC(CCN1C(=O)c2ccccc2C1=O)SC(=S)OCC)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C27H36N2O9S2/c1-7-35-22(32)27(23(33)36-8-2,28-24(34)38-26(4,5)6)16-17(40-25(39)37-9-3)14-15-29-20(30)18-12-10-11-13-19(18)21(29)31/h10-13,17H,7-9,14-16H2,1-6H3,(H,28,34)
• InChIKey: OSRMYZBYXMGALH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The IUPAC name of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 102394914) is diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

What is the SMILES notation for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The canonical SMILES for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CC(CCN1C(=O)c2ccccc2C1=O)SC(=S)OCC)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

The InChIKey is OSRMYZBYXMGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O9S2/c1-7-35-22(32)27(23(33)36-8-2,28-24(34)38-26(4,5)6)16-17(40-25(39)37-9-3)14-15-29-20(30)18-12-10-11-13-19(18)21(29)31/h10-13,17H,7-9,14-16H2,1-6H3,(H,28,34).

What are the key properties of diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?

diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 596.72 g/mol, XLogP of 3.88, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 102394914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).