(Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide

C27H40F3N3O10 — CID 89068947

About (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide

(Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide (PubChem CID 89068947) has the molecular formula C27H40F3N3O10 and a molecular weight of 623.62 g/mol. Its IUPAC name is (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide
• PubChem CID: 89068947
• Molecular Formula: C27H40F3N3O10
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.27
• IUPAC Name: (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NC(CON(O)O)CON(O)O
• InChI: InChI=1S/C27H40F3N3O10/c28-27(29,30)19-7-5-6-18(14-19)10-11-21(34)12-13-23-22(24(35)15-25(23)36)8-3-1-2-4-9-26(37)31-20(16-42-32(38)39)17-43-33(40)41/h1,3,5-7,12-14,20-25,34-36,38-41H,2,4,8-11,15-17H2,(H,31,37)/b3-1-,13-12+/t21-,22+,23+,24-,25+/m0/s1
• InChIKey: NSVSBJFJCMXMJS-JURAQNQASA-N
• XLogP: 2.54
• TPSA: 195.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide?

The IUPAC name of (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide (CID 89068947) is (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide.

What is the SMILES notation for (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide?

The canonical SMILES for (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O)NC(CON(O)O)CON(O)O.

What is the InChIKey of (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide?

The InChIKey is NSVSBJFJCMXMJS-JURAQNQASA-N. The full InChI is InChI=1S/C27H40F3N3O10/c28-27(29,30)19-7-5-6-18(14-19)10-11-21(34)12-13-23-22(24(35)15-25(23)36)8-3-1-2-4-9-26(37)31-20(16-42-32(38)39)17-43-33(40)41/h1,3,5-7,12-14,20-25,34-36,38-41H,2,4,8-11,15-17H2,(H,31,37)/b3-1-,13-12+/t21-,22+,23+,24-,25+/m0/s1.

What are the key properties of (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide?

(Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide has a molecular weight of 623.62 g/mol, XLogP of 2.54, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1,3-bis[(dihydroxyamino)oxy]propan-2-yl]-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enamide is sourced from PubChem (CID 89068947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).