(Z)-N-[1-(dihydroxyamino)oxypropan-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

C27H39F3N2O7 — CID 89068952

About (Z)-N-[1-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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 89068952) has the molecular formula C27H39F3N2O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is (Z)-N-[1-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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: 89068952
• Molecular Formula: C27H39F3N2O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.27
• IUPAC Name: (Z)-N-[1-(dihydroxyamino)oxypropan-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: CC(CON(O)O)NC(=O)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
• InChI: InChI=1S/C27H39F3N2O7/c1-18(17-39-32(37)38)31-26(36)10-5-3-2-4-9-22-23(25(35)16-24(22)34)14-13-21(33)12-11-19-7-6-8-20(15-19)27(28,29)30/h2,4,6-8,13-15,18,21-25,33-35,37-38H,3,5,9-12,16-17H2,1H3,(H,31,36)/b4-2-,14-13+/t18?,21-,22+,23+,24-,25+/m0/s1
• InChIKey: CMOHFTJPYTWQQB-USJRSVKOSA-N
• XLogP: 3.55
• TPSA: 142.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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 89068952) is (Z)-N-[1-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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 CC(CON(O)O)NC(=O)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.

What is the InChIKey of (Z)-N-[1-(dihydroxyamino)oxypropan-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 CMOHFTJPYTWQQB-USJRSVKOSA-N. The full InChI is InChI=1S/C27H39F3N2O7/c1-18(17-39-32(37)38)31-26(36)10-5-3-2-4-9-22-23(25(35)16-24(22)34)14-13-21(33)12-11-19-7-6-8-20(15-19)27(28,29)30/h2,4,6-8,13-15,18,21-25,33-35,37-38H,3,5,9-12,16-17H2,1H3,(H,31,36)/b4-2-,14-13+/t18?,21-,22+,23+,24-,25+/m0/s1.

What are the key properties of (Z)-N-[1-(dihydroxyamino)oxypropan-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-(dihydroxyamino)oxypropan-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 560.61 g/mol, XLogP of 3.55, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-(dihydroxyamino)oxypropan-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 89068952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).