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

C19H26N2O8S — CID 169316325

IUPAC[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(C)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C19H26N2O8S/c1-12(22)10-15(25)28-11-19(2,3)17-18(27)21-7-6-13(23)20-8-9-30-16(26)5-4-14(24)29-17/h4-5,17H,6-11H2,1-3H3,(H,20,23)(H,21,27)/b5-4+/t17-/m0/s1
InChIKeySZEXYIFTECOSJA-BDUNBXCCSA-N
MW442.49 g/mol
LogP-0.10
Rot. Bonds5

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

[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 3-oxobutanoate (PubChem CID 169316325) has the molecular formula C19H26N2O8S and a molecular weight of 442.49 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] 3-oxobutanoate.

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] 3-oxobutanoate
PubChem CID169316325
Molecular FormulaC19H26N2O8S
Molecular Weight442.49 g/mol
Exact Mass442.14
IUPAC Name[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(C)(C)[C@H]1OC(=O)/C=C/C(=O)SCCNC(=O)CCNC1=O
InChIInChI=1S/C19H26N2O8S/c1-12(22)10-15(25)28-11-19(2,3)17-18(27)21-7-6-13(23)20-8-9-30-16(26)5-4-14(24)29-17/h4-5,17H,6-11H2,1-3H3,(H,20,23)(H,21,27)/b5-4+/t17-/m0/s1
InChIKeySZEXYIFTECOSJA-BDUNBXCCSA-N
XLogP-0.10
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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] 3-oxobutanoate?
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] 3-oxobutanoate (CID 169316325) is [2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 3-oxobutanoate.
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] 3-oxobutanoate?
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] 3-oxobutanoate is CC(=O)CC(=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] 3-oxobutanoate?
The InChIKey is SZEXYIFTECOSJA-BDUNBXCCSA-N. The full InChI is InChI=1S/C19H26N2O8S/c1-12(22)10-15(25)28-11-19(2,3)17-18(27)21-7-6-13(23)20-8-9-30-16(26)5-4-14(24)29-17/h4-5,17H,6-11H2,1-3H3,(H,20,23)(H,21,27)/b5-4+/t17-/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] 3-oxobutanoate?
[2-methyl-2-[(2R,13E)-3,7,12,15-tetraoxo-1-oxa-11-thia-4,8-diazacyclopentadec-13-en-2-yl]propyl] 3-oxobutanoate has a molecular weight of 442.49 g/mol, XLogP of -0.10, 5 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] 3-oxobutanoate is sourced from PubChem (CID 169316325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).