(Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide

C26H37F3N2O8 — CID 89069020

About (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide

(Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide (PubChem CID 89069020) has the molecular formula C26H37F3N2O8 and a molecular weight of 562.58 g/mol. Its IUPAC name is (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
• PubChem CID: 89069020
• Molecular Formula: C26H37F3N2O8
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.25
• IUPAC Name: (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide
• SMILES: CN(CCON(O)O)C(=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
• InChI: InChI=1S/C26H37F3N2O8/c1-30(13-14-39-31(36)37)25(35)10-5-3-2-4-9-21-22(24(34)16-23(21)33)12-11-19(32)17-38-20-8-6-7-18(15-20)26(27,28)29/h2,4,6-8,11-12,15,19,21-24,32-34,36-37H,3,5,9-10,13-14,16-17H2,1H3/b4-2-,12-11+/t19-,21-,22-,23+,24-/m1/s1
• InChIKey: HXBBWJQSVZPGBB-VNMHANGOSA-N
• XLogP: 2.95
• TPSA: 143.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The IUPAC name of (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide (CID 89069020) is (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide.

What is the SMILES notation for (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The canonical SMILES for (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide is CN(CCON(O)O)C(=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.

What is the InChIKey of (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

The InChIKey is HXBBWJQSVZPGBB-VNMHANGOSA-N. The full InChI is InChI=1S/C26H37F3N2O8/c1-30(13-14-39-31(36)37)25(35)10-5-3-2-4-9-21-22(24(34)16-23(21)33)12-11-19(32)17-38-20-8-6-7-18(15-20)26(27,28)29/h2,4,6-8,11-12,15,19,21-24,32-34,36-37H,3,5,9-10,13-14,16-17H2,1H3/b4-2-,12-11+/t19-,21-,22-,23+,24-/m1/s1.

What are the key properties of (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide?

(Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide has a molecular weight of 562.58 g/mol, XLogP of 2.95, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(dihydroxyamino)oxyethyl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-methylhept-5-enamide is sourced from PubChem (CID 89069020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).