methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate

C22H28N2O6S4 — CID 53319970

IUPACmethyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1
InChIInChI=1S/C22H28N2O6S4/c1-29-21(27)15(23-9-7-17(25)19-5-3-11-31-19)13-33-34-14-16(22(28)30-2)24-10-8-18(26)20-6-4-12-32-20/h3-6,11-12,15-16,23-24H,7-10,13-14H2,1-2H3
InChIKeyVZECKEMTUWTPKX-UHFFFAOYSA-N
MW544.74 g/mol
LogP3.30
Rot. Bonds17

About methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate

methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate (PubChem CID 53319970) has the molecular formula C22H28N2O6S4 and a molecular weight of 544.74 g/mol. Its IUPAC name is methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
PubChem CID53319970
Molecular FormulaC22H28N2O6S4
Molecular Weight544.74 g/mol
Exact Mass544.08
IUPAC Namemethyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate
SMILESCOC(=O)C(CSSCC(NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1
InChIInChI=1S/C22H28N2O6S4/c1-29-21(27)15(23-9-7-17(25)19-5-3-11-31-19)13-33-34-14-16(22(28)30-2)24-10-8-18(26)20-6-4-12-32-20/h3-6,11-12,15-16,23-24H,7-10,13-14H2,1-2H3
InChIKeyVZECKEMTUWTPKX-UHFFFAOYSA-N
XLogP3.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate (CID 53319970) is methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate is COC(=O)C(CSSCC(NCCC(=O)c1cccs1)C(=O)OC)NCCC(=O)c1cccs1.
What is the InChIKey of methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
The InChIKey is VZECKEMTUWTPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S4/c1-29-21(27)15(23-9-7-17(25)19-5-3-11-31-19)13-33-34-14-16(22(28)30-2)24-10-8-18(26)20-6-4-12-32-20/h3-6,11-12,15-16,23-24H,7-10,13-14H2,1-2H3.
What are the key properties of methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate?
methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate has a molecular weight of 544.74 g/mol, XLogP of 3.30, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methoxy-3-oxo-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propyl]disulfanyl]-2-[(3-oxo-3-thiophen-2-ylpropyl)amino]propanoate is sourced from PubChem (CID 53319970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).