(2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol

C₃₀H₄₉FN₄O₅ — CID 145467816

About (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol

(2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol (PubChem CID 145467816) has the molecular formula C₃₀H₄₉FN₄O₅ and a molecular weight of 564.74 g/mol. Its IUPAC name is (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol.

Molecular Properties

• Compound Name: (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol
• PubChem CID: 145467816
• Molecular Formula: C₃₀H₄₉FN₄O₅
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.37
• IUPAC Name: (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol
• SMILES: C/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NNC(CC)C[C@H](CF)[C@H](OC)c1ccc(C2=NO[C@H](CO)C2)cc1
• InChI: InChI=1S/C30H49FN4O5/c1-6-24(12-13-35(4)26-14-20(3)39-29(37)16-26)32-33-25(7-2)15-23(18-31)30(38-5)22-10-8-21(9-11-22)28-17-27(19-36)40-34-28/h6,8-11,20,23,25-27,29-30,32-33,36-37H,7,12-19H2,1-5H3/b24-6-/t20-,23-,25?,26+,27+,29-,30-/m1/s1
• InChIKey: JSCCAFNMARVDHJ-USNVZYIOSA-N
• XLogP: 3.82
• TPSA: 107.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?

The IUPAC name of (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol (CID 145467816) is (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol.

What is the SMILES notation for (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?

The canonical SMILES for (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol is C/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NNC(CC)C[C@H](CF)[C@H](OC)c1ccc(C2=NO[C@H](CO)C2)cc1.

What is the InChIKey of (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?

The InChIKey is JSCCAFNMARVDHJ-USNVZYIOSA-N. The full InChI is InChI=1S/C30H49FN4O5/c1-6-24(12-13-35(4)26-14-20(3)39-29(37)16-26)32-33-25(7-2)15-23(18-31)30(38-5)22-10-8-21(9-11-22)28-17-27(19-36)40-34-28/h6,8-11,20,23,25-27,29-30,32-33,36-37H,7,12-19H2,1-5H3/b24-6-/t20-,23-,25?,26+,27+,29-,30-/m1/s1.

What are the key properties of (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?

(2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol has a molecular weight of 564.74 g/mol, XLogP of 3.82, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6R)-4-[[(Z)-3-[2-[(5S,6S)-5-(fluoromethyl)-6-[4-[(5S)-5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-6-methoxyhexan-3-yl]hydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol is sourced from PubChem (CID 145467816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145467816 — identifiers, structure, computed properties (public domain)

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