2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate

C28H39F3N2O10 — CID 89068882

About 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate

2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate (PubChem CID 89068882) has the molecular formula C28H39F3N2O10 and a molecular weight of 620.62 g/mol. Its IUPAC name is 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate.

Molecular Properties

• Compound Name: 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate
• PubChem CID: 89068882
• Molecular Formula: C28H39F3N2O10
• Molecular Weight: 620.62 g/mol
• Exact Mass: 620.26
• IUPAC Name: 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate
• SMILES: CC(COC(=O)CNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)ON(O)O
• InChI: InChI=1S/C28H39F3N2O10/c1-18(43-33(39)40)16-42-27(38)15-32-26(37)10-5-3-2-4-9-22-23(25(36)14-24(22)35)12-11-20(34)17-41-21-8-6-7-19(13-21)28(29,30)31/h2,4,6-8,11-13,18,20,22-25,34-36,39-40H,3,5,9-10,14-17H2,1H3,(H,32,37)/b4-2-,12-11+/t18?,20-,22-,23-,24+,25-/m1/s1
• InChIKey: AEBVQQREKGSOOW-AMPONVJJSA-N
• XLogP: 2.54
• TPSA: 178.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The IUPAC name of 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate (CID 89068882) is 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate.

What is the SMILES notation for 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The canonical SMILES for 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate is CC(COC(=O)CNC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)ON(O)O.

What is the InChIKey of 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate?

The InChIKey is AEBVQQREKGSOOW-AMPONVJJSA-N. The full InChI is InChI=1S/C28H39F3N2O10/c1-18(43-33(39)40)16-42-27(38)15-32-26(37)10-5-3-2-4-9-22-23(25(36)14-24(22)35)12-11-20(34)17-41-21-8-6-7-19(13-21)28(29,30)31/h2,4,6-8,11-13,18,20,22-25,34-36,39-40H,3,5,9-10,14-17H2,1H3,(H,32,37)/b4-2-,12-11+/t18?,20-,22-,23-,24+,25-/m1/s1.

What are the key properties of 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate?

2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate has a molecular weight of 620.62 g/mol, XLogP of 2.54, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxyamino)oxypropyl 2-[[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoyl]amino]acetate is sourced from PubChem (CID 89068882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).