(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

IUPAC(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
SMILESC/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
InChIInChI=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
InChIKeyJSCCAFNMARVDHJ-USNVZYIOSA-N
MW564.74 g/mol
LogP3.82
Rot. Bonds16

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 CID145467816
Molecular FormulaC30H49FN4O5
Molecular Weight564.74 g/mol
Exact Mass564.37
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
SMILESC/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
InChIInChI=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
InChIKeyJSCCAFNMARVDHJ-USNVZYIOSA-N
XLogP3.82
TPSA107.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.74
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).