(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

C26H38F2N4O5 — CID 118656701

IUPAC(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESC=C(/C=C(\C=C/C)OCCNC)C(F)(F)[C@H](O)NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O
InChIInChI=1S/C26H38F2N4O5/c1-4-5-19(37-11-10-29-3)12-16(2)26(27,28)25(36)30-14-17-6-7-20-18(13-17)15-32(24(20)35)21-8-9-22(33)31-23(21)34/h4-7,12-13,21-25,29-31,33-36H,2,8-11,14-15H2,1,3H3/b5-4-,19-12+/t21?,22-,23+,24-,25-/m0/s1
InChIKeyNXEQYUMOKJVRCL-KNDKHIRMSA-N
MW524.61 g/mol
LogP1.18
Rot. Bonds12

About (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656701) has the molecular formula C26H38F2N4O5 and a molecular weight of 524.61 g/mol. Its IUPAC name is (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

Compound Name(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
PubChem CID118656701
Molecular FormulaC26H38F2N4O5
Molecular Weight524.61 g/mol
Exact Mass524.28
IUPAC Name(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESC=C(/C=C(\C=C/C)OCCNC)C(F)(F)[C@H](O)NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O
InChIInChI=1S/C26H38F2N4O5/c1-4-5-19(37-11-10-29-3)12-16(2)26(27,28)25(36)30-14-17-6-7-20-18(13-17)15-32(24(20)35)21-8-9-22(33)31-23(21)34/h4-7,12-13,21-25,29-31,33-36H,2,8-11,14-15H2,1,3H3/b5-4-,19-12+/t21?,22-,23+,24-,25-/m0/s1
InChIKeyNXEQYUMOKJVRCL-KNDKHIRMSA-N
XLogP1.18
TPSA129.48 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 51.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
The IUPAC name of (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656701) is (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.
What is the SMILES notation for (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
The canonical SMILES for (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is C=C(/C=C(\C=C/C)OCCNC)C(F)(F)[C@H](O)NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O.
What is the InChIKey of (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
The InChIKey is NXEQYUMOKJVRCL-KNDKHIRMSA-N. The full InChI is InChI=1S/C26H38F2N4O5/c1-4-5-19(37-11-10-29-3)12-16(2)26(27,28)25(36)30-14-17-6-7-20-18(13-17)15-32(24(20)35)21-8-9-22(33)31-23(21)34/h4-7,12-13,21-25,29-31,33-36H,2,8-11,14-15H2,1,3H3/b5-4-,19-12+/t21?,22-,23+,24-,25-/m0/s1.
What are the key properties of (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
(2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 524.61 g/mol, XLogP of 1.18, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3-[(1S)-5-[[[(1S,4E,6Z)-2,2-difluoro-1-hydroxy-5-[2-(methylamino)ethoxy]-3-methylideneocta-4,6-dienyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).