(E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide

C37H68F2N4O4 — CID 71244473

About (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide

(E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide (PubChem CID 71244473) has the molecular formula C37H68F2N4O4 and a molecular weight of 670.97 g/mol. Its IUPAC name is (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide.

Molecular Properties

• Compound Name: (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide
• PubChem CID: 71244473
• Molecular Formula: C37H68F2N4O4
• Molecular Weight: 670.97 g/mol
• Exact Mass: 670.52
• IUPAC Name: (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide
• SMILES: NN(C(=O)/C(F)=C\CCCCCCCCCCCCCCO)[C@@H]1C[C@@H]1N(N)C(=O)/C(F)=C\CCCCCCCCCCCCCCO
• InChI: InChI=1S/C37H68F2N4O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-44)36(46)42(40)34-31-35(34)43(41)37(47)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-45/h27-28,34-35,44-45H,1-26,29-31,40-41H2/b32-27+,33-28+/t34-,35+
• InChIKey: GGEALOQPRWKOLC-WYYUMUDZSA-N
• XLogP: 8.37
• TPSA: 133.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.97
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide?

The IUPAC name of (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide (CID 71244473) is (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide.

What is the SMILES notation for (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide?

The canonical SMILES for (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide is NN(C(=O)/C(F)=C\CCCCCCCCCCCCCCO)[C@@H]1C[C@@H]1N(N)C(=O)/C(F)=C\CCCCCCCCCCCCCCO.

What is the InChIKey of (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide?

The InChIKey is GGEALOQPRWKOLC-WYYUMUDZSA-N. The full InChI is InChI=1S/C37H68F2N4O4/c38-32(27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-44)36(46)42(40)34-31-35(34)43(41)37(47)33(39)28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-45/h27-28,34-35,44-45H,1-26,29-31,40-41H2/b32-27+,33-28+/t34-,35+.

What are the key properties of (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide?

(E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide has a molecular weight of 670.97 g/mol, XLogP of 8.37, 32 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S,2R)-2-[amino-[(E)-2-fluoro-17-hydroxyheptadec-2-enoyl]amino]cyclopropyl]-2-fluoro-17-hydroxyheptadec-2-enehydrazide is sourced from PubChem (CID 71244473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).