[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate

C18H24N2O8S — CID 169316326

IUPAC[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCC(C)(C)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C18H24N2O8S/c1-11(21)17(26)27-10-18(2,3)15-16(25)20-7-6-12(22)19-8-9-29-14(24)5-4-13(23)28-15/h4-5,15H,6-10H2,1-3H3,(H,19,22)(H,20,25)/b5-4+/t15-/m0/s1
InChIKeyGPTYBWGHDZMXMS-RGDDUWESSA-N
MW428.46 g/mol
LogP-0.49
Rot. Bonds4

About [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate

[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate (PubChem CID 169316326) has the molecular formula C18H24N2O8S and a molecular weight of 428.46 g/mol. Its IUPAC name is [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate.

Molecular Properties

Compound Name[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate
PubChem CID169316326
Molecular FormulaC18H24N2O8S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Name[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OCC(C)(C)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C18H24N2O8S/c1-11(21)17(26)27-10-18(2,3)15-16(25)20-7-6-12(22)19-8-9-29-14(24)5-4-13(23)28-15/h4-5,15H,6-10H2,1-3H3,(H,19,22)(H,20,25)/b5-4+/t15-/m0/s1
InChIKeyGPTYBWGHDZMXMS-RGDDUWESSA-N
XLogP-0.49
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate?
The IUPAC name of [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate (CID 169316326) is [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate.
What is the SMILES notation for [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate?
The canonical SMILES for [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate is CC(=O)C(=O)OCC(C)(C)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O.
What is the InChIKey of [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate?
The InChIKey is GPTYBWGHDZMXMS-RGDDUWESSA-N. The full InChI is InChI=1S/C18H24N2O8S/c1-11(21)17(26)27-10-18(2,3)15-16(25)20-7-6-12(22)19-8-9-29-14(24)5-4-13(23)28-15/h4-5,15H,6-10H2,1-3H3,(H,19,22)(H,20,25)/b5-4+/t15-/m0/s1.
What are the key properties of [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate?
[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate has a molecular weight of 428.46 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 2-oxopropanoate is sourced from PubChem (CID 169316326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).