(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol

C26H42F3N3O3S — CID 145467513

IUPAC(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol
SMILESC/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NN(CC)C[C@H](CF)[C@H](OC)c1ccc(SC(F)F)cc1
InChIInChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/b21-6-/t18-,20+,22+,24-,25-/m1/s1
InChIKeyXROSCFGGGBQCRP-SMGONMIWSA-N
MW533.70 g/mol
LogP5.21
Rot. Bonds15

About (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol

(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol (PubChem CID 145467513) has the molecular formula C26H42F3N3O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol.

Molecular Properties

Compound Name(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol
PubChem CID145467513
Molecular FormulaC26H42F3N3O3S
Molecular Weight533.70 g/mol
Exact Mass533.29
IUPAC Name(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol
SMILESC/C=C(/CCN(C)[C@H]1C[C@@H](C)O[C@@H](O)C1)NN(CC)C[C@H](CF)[C@H](OC)c1ccc(SC(F)F)cc1
InChIInChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/b21-6-/t18-,20+,22+,24-,25-/m1/s1
InChIKeyXROSCFGGGBQCRP-SMGONMIWSA-N
XLogP5.21
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?
The IUPAC name of (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol (CID 145467513) is (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol.
What is the SMILES notation for (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?
The canonical SMILES for (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]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)NN(CC)C[C@H](CF)[C@H](OC)c1ccc(SC(F)F)cc1.
What is the InChIKey of (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?
The InChIKey is XROSCFGGGBQCRP-SMGONMIWSA-N. The full InChI is InChI=1S/C26H42F3N3O3S/c1-6-21(12-13-31(4)22-14-18(3)35-24(33)15-22)30-32(7-2)17-20(16-27)25(34-5)19-8-10-23(11-9-19)36-26(28)29/h6,8-11,18,20,22,24-26,30,33H,7,12-17H2,1-5H3/b21-6-/t18-,20+,22+,24-,25-/m1/s1.
What are the key properties of (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol?
(2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol has a molecular weight of 533.70 g/mol, XLogP of 5.21, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-4-[[(Z)-3-[2-[(2S,3S)-3-[4-(difluoromethylsulfanyl)phenyl]-2-(fluoromethyl)-3-methoxypropyl]-2-ethylhydrazinyl]pent-3-enyl]-methylamino]-6-methyloxan-2-ol is sourced from PubChem (CID 145467513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).