4-(dihydroxyamino)oxybutyl 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]propanoate

C30H43F3N2O10 — CID 89068896

About 4-(dihydroxyamino)oxybutyl 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]propanoate

4-(dihydroxyamino)oxybutyl 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]propanoate (PubChem CID 89068896) has the molecular formula C30H43F3N2O10 and a molecular weight of 648.67 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl 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]propanoate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl 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]propanoate
• PubChem CID: 89068896
• Molecular Formula: C30H43F3N2O10
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.29
• IUPAC Name: 4-(dihydroxyamino)oxybutyl 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]propanoate
• SMILES: CC(NC(=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)C(=O)OCCCCON(O)O
• InChI: InChI=1S/C30H43F3N2O10/c1-20(29(40)43-15-6-7-16-45-35(41)42)34-28(39)12-5-3-2-4-11-24-25(27(38)18-26(24)37)14-13-22(36)19-44-23-10-8-9-21(17-23)30(31,32)33/h2,4,8-10,13-14,17,20,22,24-27,36-38,41-42H,3,5-7,11-12,15-16,18-19H2,1H3,(H,34,39)/b4-2-,14-13+/t20?,22-,24-,25-,26+,27-/m1/s1
• InChIKey: KTVRIDNLTDUAMR-OPYPFATPSA-N
• XLogP: 3.32
• TPSA: 178.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	3.32
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 4-(dihydroxyamino)oxybutyl 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]propanoate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl 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]propanoate (CID 89068896) is 4-(dihydroxyamino)oxybutyl 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]propanoate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl 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]propanoate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl 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]propanoate is CC(NC(=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)C(=O)OCCCCON(O)O.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl 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]propanoate?

The InChIKey is KTVRIDNLTDUAMR-OPYPFATPSA-N. The full InChI is InChI=1S/C30H43F3N2O10/c1-20(29(40)43-15-6-7-16-45-35(41)42)34-28(39)12-5-3-2-4-11-24-25(27(38)18-26(24)37)14-13-22(36)19-44-23-10-8-9-21(17-23)30(31,32)33/h2,4,8-10,13-14,17,20,22,24-27,36-38,41-42H,3,5-7,11-12,15-16,18-19H2,1H3,(H,34,39)/b4-2-,14-13+/t20?,22-,24-,25-,26+,27-/m1/s1.

What are the key properties of 4-(dihydroxyamino)oxybutyl 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]propanoate?

4-(dihydroxyamino)oxybutyl 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]propanoate has a molecular weight of 648.67 g/mol, XLogP of 3.32, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl 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]propanoate is sourced from PubChem (CID 89068896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).