(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate

C44H72FN5O27 — CID 118002181

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate
SMILESC[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H72FN5O27/c1-19-30(59)34(63)37(66)42(72-19)70-12-10-48-25(55)15-49(13-23(53)46-8-4-2-3-5-28(58)77-50-26(56)6-7-27(50)57)14-24(54)47-9-11-69-41-29(45)40(76-44-39(68)36(65)32(61)21(17-52)74-44)33(62)22(75-41)18-71-43-38(67)35(64)31(60)20(16-51)73-43/h19-22,29-44,51-52,59-68H,2-18H2,1H3,(H,46,53)(H,47,54)(H,48,55)/t19-,20+,21+,22+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m0/s1
InChIKeyUGZZBXNMMRBRBS-AUHABSORSA-N
MW1122.07 g/mol
LogP-9.91
Rot. Bonds28

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate (PubChem CID 118002181) has the molecular formula C44H72FN5O27 and a molecular weight of 1122.07 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate
PubChem CID118002181
Molecular FormulaC44H72FN5O27
Molecular Weight1122.07 g/mol
Exact Mass1121.44
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate
SMILESC[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C44H72FN5O27/c1-19-30(59)34(63)37(66)42(72-19)70-12-10-48-25(55)15-49(13-23(53)46-8-4-2-3-5-28(58)77-50-26(56)6-7-27(50)57)14-24(54)47-9-11-69-41-29(45)40(76-44-39(68)36(65)32(61)21(17-52)74-44)33(62)22(75-41)18-71-43-38(67)35(64)31(60)20(16-51)73-43/h19-22,29-44,51-52,59-68H,2-18H2,1H3,(H,46,53)(H,47,54)(H,48,55)/t19-,20+,21+,22+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m0/s1
InChIKeyUGZZBXNMMRBRBS-AUHABSORSA-N
XLogP-9.91
TPSA470.82 Ų
H-Bond Donors15
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.07
LogP ≤ 5-9.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate (CID 118002181) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2F)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate?
The InChIKey is UGZZBXNMMRBRBS-AUHABSORSA-N. The full InChI is InChI=1S/C44H72FN5O27/c1-19-30(59)34(63)37(66)42(72-19)70-12-10-48-25(55)15-49(13-23(53)46-8-4-2-3-5-28(58)77-50-26(56)6-7-27(50)57)14-24(54)47-9-11-69-41-29(45)40(76-44-39(68)36(65)32(61)21(17-52)74-44)33(62)22(75-41)18-71-43-38(67)35(64)31(60)20(16-51)73-43/h19-22,29-44,51-52,59-68H,2-18H2,1H3,(H,46,53)(H,47,54)(H,48,55)/t19-,20+,21+,22+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1122.07 g/mol, XLogP of -9.91, 28 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2R,3R,4S,5R,6R)-3-fluoro-5-hydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 118002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).