methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate

C25H32N4O8S2 — CID 23570672

IUPACmethyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1(C2(C3(CC(=O)OCC(C)(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C25H32N4O8S2/c1-22(2,3)13-37-15(31)12-25(17(33)27-21(39)29(5)19(25)35)23(9-7-8-10-23)24(11-14(30)36-6)16(32)26-20(38)28(4)18(24)34/h7,9H,8,10-13H2,1-6H3,(H,26,32,38)(H,27,33,39)
InChIKeyQCHFCAYPMYPNIJ-UHFFFAOYSA-N
MW580.69 g/mol
LogP0.58
Rot. Bonds7

About methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate

methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate (PubChem CID 23570672) has the molecular formula C25H32N4O8S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
PubChem CID23570672
Molecular FormulaC25H32N4O8S2
Molecular Weight580.69 g/mol
Exact Mass580.17
IUPAC Namemethyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate
SMILESCOC(=O)CC1(C2(C3(CC(=O)OCC(C)(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C25H32N4O8S2/c1-22(2,3)13-37-15(31)12-25(17(33)27-21(39)29(5)19(25)35)23(9-7-8-10-23)24(11-14(30)36-6)16(32)26-20(38)28(4)18(24)34/h7,9H,8,10-13H2,1-6H3,(H,26,32,38)(H,27,33,39)
InChIKeyQCHFCAYPMYPNIJ-UHFFFAOYSA-N
XLogP0.58
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The IUPAC name of methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate (CID 23570672) is methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate.
What is the SMILES notation for methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The canonical SMILES for methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate is COC(=O)CC1(C2(C3(CC(=O)OCC(C)(C)C)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O.
What is the InChIKey of methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
The InChIKey is QCHFCAYPMYPNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O8S2/c1-22(2,3)13-37-15(31)12-25(17(33)27-21(39)29(5)19(25)35)23(9-7-8-10-23)24(11-14(30)36-6)16(32)26-20(38)28(4)18(24)34/h7,9H,8,10-13H2,1-6H3,(H,26,32,38)(H,27,33,39).
What are the key properties of methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate?
methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate has a molecular weight of 580.69 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[5-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]cyclopent-2-en-1-yl]-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]acetate is sourced from PubChem (CID 23570672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).