(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate

C56H88N8O28 — CID 176727031

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate
SMILESC[C@@H]1O[C@@H](OCCNC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(CC(=O)NCCOc2ccccc2)CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C56H88N8O28/c1-30-43(74)46(77)49(80)54(89-30)86-23-19-60-52(83)32(62-36(67)12-5-6-13-42(73)92-64-40(71)14-15-41(64)72)25-37(68)57-16-8-7-11-33(53(84)61-20-24-88-56-51(82)48(79)45(76)35(29-66)91-56)63(26-38(69)58-17-21-85-31-9-3-2-4-10-31)27-39(70)59-18-22-87-55-50(81)47(78)44(75)34(28-65)90-55/h2-4,9-10,30,32-35,43-51,54-56,65-66,74-82H,5-8,11-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,83)(H,61,84)(H,62,67)/t30-,32-,33-,34+,35+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54+,55-,56-/m0/s1
InChIKeyKTKJQQMBALGBQF-JWBSXVONSA-N
MW1321.35 g/mol
LogP-8.99
Rot. Bonds39

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate (PubChem CID 176727031) has the molecular formula C56H88N8O28 and a molecular weight of 1321.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate
PubChem CID176727031
Molecular FormulaC56H88N8O28
Molecular Weight1321.35 g/mol
Exact Mass1320.57
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate
SMILESC[C@@H]1O[C@@H](OCCNC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(CC(=O)NCCOc2ccccc2)CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C56H88N8O28/c1-30-43(74)46(77)49(80)54(89-30)86-23-19-60-52(83)32(62-36(67)12-5-6-13-42(73)92-64-40(71)14-15-41(64)72)25-37(68)57-16-8-7-11-33(53(84)61-20-24-88-56-51(82)48(79)45(76)35(29-66)91-56)63(26-38(69)58-17-21-85-31-9-3-2-4-10-31)27-39(70)59-18-22-87-55-50(81)47(78)44(75)34(28-65)90-55/h2-4,9-10,30,32-35,43-51,54-56,65-66,74-82H,5-8,11-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,83)(H,61,84)(H,62,67)/t30-,32-,33-,34+,35+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54+,55-,56-/m0/s1
InChIKeyKTKJQQMBALGBQF-JWBSXVONSA-N
XLogP-8.99
TPSA528.66 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.35
LogP ≤ 5-8.99
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

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-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate (CID 176727031) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate is C[C@@H]1O[C@@H](OCCNC(=O)[C@H](CC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)N(CC(=O)NCCOc2ccccc2)CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)NC(=O)CCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate?
The InChIKey is KTKJQQMBALGBQF-JWBSXVONSA-N. The full InChI is InChI=1S/C56H88N8O28/c1-30-43(74)46(77)49(80)54(89-30)86-23-19-60-52(83)32(62-36(67)12-5-6-13-42(73)92-64-40(71)14-15-41(64)72)25-37(68)57-16-8-7-11-33(53(84)61-20-24-88-56-51(82)48(79)45(76)35(29-66)91-56)63(26-38(69)58-17-21-85-31-9-3-2-4-10-31)27-39(70)59-18-22-87-55-50(81)47(78)44(75)34(28-65)90-55/h2-4,9-10,30,32-35,43-51,54-56,65-66,74-82H,5-8,11-29H2,1H3,(H,57,68)(H,58,69)(H,59,70)(H,60,83)(H,61,84)(H,62,67)/t30-,32-,33-,34+,35+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54+,55-,56-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1321.35 g/mol, XLogP of -8.99, 39 rotatable bonds, 17 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 176727031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).