methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate

C29H34N2O8S — CID 58219005

IUPACmethyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
SMILESCC/C=C\CC(=O)CCCN1C(=O)CC(SCC(NC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)C(=O)OC)C1=O
InChIInChI=1S/C29H34N2O8S/c1-4-5-7-13-20(32)14-10-15-31-25(34)17-23(27(31)36)40-18-21(28(37)38-3)30-26(35)22-16-24(33)29(2,39-22)19-11-8-6-9-12-19/h5-9,11-12,16,21,23H,4,10,13-15,17-18H2,1-3H3,(H,30,35)/b7-5-
InChIKeyQWSUBIACQSHEDJ-ALCCZGGFSA-N
MW570.66 g/mol
LogP2.61
Rot. Bonds14

About methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate

methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate (PubChem CID 58219005) has the molecular formula C29H34N2O8S and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
PubChem CID58219005
Molecular FormulaC29H34N2O8S
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC Namemethyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate
SMILESCC/C=C\CC(=O)CCCN1C(=O)CC(SCC(NC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)C(=O)OC)C1=O
InChIInChI=1S/C29H34N2O8S/c1-4-5-7-13-20(32)14-10-15-31-25(34)17-23(27(31)36)40-18-21(28(37)38-3)30-26(35)22-16-24(33)29(2,39-22)19-11-8-6-9-12-19/h5-9,11-12,16,21,23H,4,10,13-15,17-18H2,1-3H3,(H,30,35)/b7-5-
InChIKeyQWSUBIACQSHEDJ-ALCCZGGFSA-N
XLogP2.61
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate (CID 58219005) is methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate is CC/C=C\CC(=O)CCCN1C(=O)CC(SCC(NC(=O)C2=CC(=O)C(C)(c3ccccc3)O2)C(=O)OC)C1=O.
What is the InChIKey of methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate?
The InChIKey is QWSUBIACQSHEDJ-ALCCZGGFSA-N. The full InChI is InChI=1S/C29H34N2O8S/c1-4-5-7-13-20(32)14-10-15-31-25(34)17-23(27(31)36)40-18-21(28(37)38-3)30-26(35)22-16-24(33)29(2,39-22)19-11-8-6-9-12-19/h5-9,11-12,16,21,23H,4,10,13-15,17-18H2,1-3H3,(H,30,35)/b7-5-.
What are the key properties of methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate?
methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate has a molecular weight of 570.66 g/mol, XLogP of 2.61, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dioxo-1-[(Z)-4-oxonon-6-enyl]pyrrolidin-3-yl]sulfanyl-2-[(5-methyl-4-oxo-5-phenylfuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 58219005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).