4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide

C32H35FN6O10S2 — CID 68555992

IUPAC4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide
SMILESO=C(CCN(CCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccc(F)cc1)NCCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C32H35FN6O10S2/c33-24-9-7-23(8-10-24)32(45)37(15-2-4-22-6-12-26(28(41)18-22)39-20-31(44)36-51(39,48)49)16-13-29(42)34-14-1-3-21-5-11-25(27(40)17-21)38-19-30(43)35-50(38,46)47/h5-12,17-18,40-41H,1-4,13-16,19-20H2,(H,34,42)(H,35,43)(H,36,44)
InChIKeyMQUIYKIWBSGHEC-UHFFFAOYSA-N
MW746.80 g/mol
LogP0.81
Rot. Bonds14

About 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide

4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide (PubChem CID 68555992) has the molecular formula C32H35FN6O10S2 and a molecular weight of 746.80 g/mol. Its IUPAC name is 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide
PubChem CID68555992
Molecular FormulaC32H35FN6O10S2
Molecular Weight746.80 g/mol
Exact Mass746.18
IUPAC Name4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide
SMILESO=C(CCN(CCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccc(F)cc1)NCCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C32H35FN6O10S2/c33-24-9-7-23(8-10-24)32(45)37(15-2-4-22-6-12-26(28(41)18-22)39-20-31(44)36-51(39,48)49)16-13-29(42)34-14-1-3-21-5-11-25(27(40)17-21)38-19-30(43)35-50(38,46)47/h5-12,17-18,40-41H,1-4,13-16,19-20H2,(H,34,42)(H,35,43)(H,36,44)
InChIKeyMQUIYKIWBSGHEC-UHFFFAOYSA-N
XLogP0.81
TPSA222.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.80
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide (CID 68555992) is 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide is O=C(CCN(CCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccc(F)cc1)NCCCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide?
The InChIKey is MQUIYKIWBSGHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O10S2/c33-24-9-7-23(8-10-24)32(45)37(15-2-4-22-6-12-26(28(41)18-22)39-20-31(44)36-51(39,48)49)16-13-29(42)34-14-1-3-21-5-11-25(27(40)17-21)38-19-30(43)35-50(38,46)47/h5-12,17-18,40-41H,1-4,13-16,19-20H2,(H,34,42)(H,35,43)(H,36,44).
What are the key properties of 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide?
4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide has a molecular weight of 746.80 g/mol, XLogP of 0.81, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-N-[3-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 68555992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).