methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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

C31H38N4O8S2 — CID 23570671

IUPACmethyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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)OCC4C5CC6CC(C5)CC4C6)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C31H38N4O8S2/c1-34-25(40)30(13-21(36)42-3,23(38)32-27(34)44)29(6-4-5-7-29)31(24(39)33-28(45)35(2)26(31)41)14-22(37)43-15-20-18-9-16-8-17(11-18)12-19(20)10-16/h4,6,16-20H,5,7-15H2,1-3H3,(H,32,38,44)(H,33,39,45)
InChIKeyOONDWVFJJCLFFT-UHFFFAOYSA-N
MW658.80 g/mol
LogP1.61
Rot. Bonds8

About methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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-adamantylmethoxy)-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 23570671) has the molecular formula C31H38N4O8S2 and a molecular weight of 658.80 g/mol. Its IUPAC name is methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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-adamantylmethoxy)-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 CID23570671
Molecular FormulaC31H38N4O8S2
Molecular Weight658.80 g/mol
Exact Mass658.21
IUPAC Namemethyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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)OCC4C5CC6CC(C5)CC4C6)C(=O)NC(=S)N(C)C3=O)C=CCC2)C(=O)NC(=S)N(C)C1=O
InChIInChI=1S/C31H38N4O8S2/c1-34-25(40)30(13-21(36)42-3,23(38)32-27(34)44)29(6-4-5-7-29)31(24(39)33-28(45)35(2)26(31)41)14-22(37)43-15-20-18-9-16-8-17(11-18)12-19(20)10-16/h4,6,16-20H,5,7-15H2,1-3H3,(H,32,38,44)(H,33,39,45)
InChIKeyOONDWVFJJCLFFT-UHFFFAOYSA-N
XLogP1.61
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 51.61
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-adamantylmethoxy)-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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-adamantylmethoxy)-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 23570671) is methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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-adamantylmethoxy)-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-adamantylmethoxy)-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)OCC4C5CC6CC(C5)CC4C6)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-adamantylmethoxy)-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 OONDWVFJJCLFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O8S2/c1-34-25(40)30(13-21(36)42-3,23(38)32-27(34)44)29(6-4-5-7-29)31(24(39)33-28(45)35(2)26(31)41)14-22(37)43-15-20-18-9-16-8-17(11-18)12-19(20)10-16/h4,6,16-20H,5,7-15H2,1-3H3,(H,32,38,44)(H,33,39,45).
What are the key properties of methyl 2-[5-[1-[5-[2-(2-adamantylmethoxy)-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-adamantylmethoxy)-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 658.80 g/mol, XLogP of 1.61, 8 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-adamantylmethoxy)-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 23570671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).