2-(dihydroxyamino)oxyethyl 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

C27H37F3N2O10 — CID 89068884

About 2-(dihydroxyamino)oxyethyl 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)oxyethyl 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 89068884) has the molecular formula C27H37F3N2O10 and a molecular weight of 606.59 g/mol. Its IUPAC name is 2-(dihydroxyamino)oxyethyl 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)oxyethyl 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: 89068884
• Molecular Formula: C27H37F3N2O10
• Molecular Weight: 606.59 g/mol
• Exact Mass: 606.24
• IUPAC Name: 2-(dihydroxyamino)oxyethyl 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: O=C(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)NCC(=O)OCCON(O)O
• InChI: InChI=1S/C27H37F3N2O10/c28-27(29,30)18-6-5-7-20(14-18)41-17-19(33)10-11-22-21(23(34)15-24(22)35)8-3-1-2-4-9-25(36)31-16-26(37)40-12-13-42-32(38)39/h1,3,5-7,10-11,14,19,21-24,33-35,38-39H,2,4,8-9,12-13,15-17H2,(H,31,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1
• InChIKey: MNMKKCMXYUFOFE-CTZICMAHSA-N
• XLogP: 2.15
• TPSA: 178.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	2.15
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)oxyethyl 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)oxyethyl 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 89068884) is 2-(dihydroxyamino)oxyethyl 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)oxyethyl 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)oxyethyl 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 O=C(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)NCC(=O)OCCON(O)O.

What is the InChIKey of 2-(dihydroxyamino)oxyethyl 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 MNMKKCMXYUFOFE-CTZICMAHSA-N. The full InChI is InChI=1S/C27H37F3N2O10/c28-27(29,30)18-6-5-7-20(14-18)41-17-19(33)10-11-22-21(23(34)15-24(22)35)8-3-1-2-4-9-25(36)31-16-26(37)40-12-13-42-32(38)39/h1,3,5-7,10-11,14,19,21-24,33-35,38-39H,2,4,8-9,12-13,15-17H2,(H,31,36)/b3-1-,11-10+/t19-,21-,22-,23+,24-/m1/s1.

What are the key properties of 2-(dihydroxyamino)oxyethyl 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)oxyethyl 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 606.59 g/mol, XLogP of 2.15, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dihydroxyamino)oxyethyl 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 89068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).