(2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide

C62H86N4O16S2 — CID 157324144

About (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide

(2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide (PubChem CID 157324144) has the molecular formula C62H86N4O16S2 and a molecular weight of 1207.52 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide
• PubChem CID: 157324144
• Molecular Formula: C62H86N4O16S2
• Molecular Weight: 1207.52 g/mol
• Exact Mass: 1206.55
• IUPAC Name: (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide
• SMILES: O=C(CCCOCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
• InChI: InChI=1S/C62H86N4O16S2/c67-57(17-11-32-75-36-40-79-41-37-76-33-12-44-83(71,72)51-22-18-49(19-23-51)81-60-53-15-5-3-13-47(53)45-55(60)65-28-7-1-8-29-65)58(68)59(69)62(70)63-26-34-77-38-42-80-43-39-78-35-27-64-84(73,74)52-24-20-50(21-25-52)82-61-54-16-6-4-14-48(54)46-56(61)66-30-9-2-10-31-66/h3-6,13-16,18-25,55-56,58-61,64,68-69H,1-2,7-12,17,26-46H2,(H,63,70)/t55-,56-,58-,59+,60-,61-/m0/s1
• InChIKey: BEMXYTLXFZKWCG-JTYBXXANSA-N
• XLogP: 5.18
• TPSA: 247.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide?

The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide (CID 157324144) is (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide.

What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide?

The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide is O=C(CCCOCCOCCOCCCS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1.

What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide?

The InChIKey is BEMXYTLXFZKWCG-JTYBXXANSA-N. The full InChI is InChI=1S/C62H86N4O16S2/c67-57(17-11-32-75-36-40-79-41-37-76-33-12-44-83(71,72)51-22-18-49(19-23-51)81-60-53-15-5-3-13-47(53)45-55(60)65-28-7-1-8-29-65)58(68)59(69)62(70)63-26-34-77-38-42-80-43-39-78-35-27-64-84(73,74)52-24-20-50(21-25-52)82-61-54-16-6-4-14-48(54)46-56(61)66-30-9-2-10-31-66/h3-6,13-16,18-25,55-56,58-61,64,68-69H,1-2,7-12,17,26-46H2,(H,63,70)/t55-,56-,58-,59+,60-,61-/m0/s1.

What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide?

(2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide has a molecular weight of 1207.52 g/mol, XLogP of 5.18, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxy-4-oxo-N-[2-[2-[2-[2-[[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-7-[2-[2-[3-[4-[[(1S,2S)-2-piperidin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpropoxy]ethoxy]ethoxy]heptanamide is sourced from PubChem (CID 157324144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).