(2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate

C53H86N4O29 — CID 147693267

About (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate (PubChem CID 147693267) has the molecular formula C53H86N4O29 and a molecular weight of 1243.27 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate
• PubChem CID: 147693267
• Molecular Formula: C53H86N4O29
• Molecular Weight: 1243.27 g/mol
• Exact Mass: 1242.54
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)CN(CC(=O)CCCCC(=O)NCCO[C@H]2O[C@H](CO[C@H]3C[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]2O)CC(=O)CCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C53H86N4O29/c1-26-39(68)44(73)47(76)51(82-26)79-17-15-54-34(63)10-4-2-7-28(60)20-56(22-30(62)9-6-12-38(67)86-57-36(65)13-14-37(57)66)21-29(61)8-3-5-11-35(64)55-16-18-80-52-49(78)50(85-53-48(77)46(75)42(71)32(24-59)83-53)43(72)33(84-52)25-81-31-19-27(23-58)40(69)45(74)41(31)70/h26-27,31-33,39-53,58-59,68-78H,2-25H2,1H3,(H,54,63)(H,55,64)/t26-,27+,31-,32+,33+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+/m0/s1
• InChIKey: GRJOSYYDLIGYFX-AAZKVKHASA-N
• XLogP: -7.90
• TPSA: 503.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.27
LogP ≤ 5	-7.90
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate (CID 147693267) is (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CCCCC(=O)CN(CC(=O)CCCCC(=O)NCCO[C@H]2O[C@H](CO[C@H]3C[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]2O)CC(=O)CCCC(=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-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate?

The InChIKey is GRJOSYYDLIGYFX-AAZKVKHASA-N. The full InChI is InChI=1S/C53H86N4O29/c1-26-39(68)44(73)47(76)51(82-26)79-17-15-54-34(63)10-4-2-7-28(60)20-56(22-30(62)9-6-12-38(67)86-57-36(65)13-14-37(57)66)21-29(61)8-3-5-11-35(64)55-16-18-80-52-49(78)50(85-53-48(77)46(75)42(71)32(24-59)83-53)43(72)33(84-52)25-81-31-19-27(23-58)40(69)45(74)41(31)70/h26-27,31-33,39-53,58-59,68-78H,2-25H2,1H3,(H,54,63)(H,55,64)/t26-,27+,31-,32+,33+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate has a molecular weight of 1243.27 g/mol, XLogP of -7.90, 36 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[7-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-2,7-dioxoheptyl]-[2,7-dioxo-7-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]heptyl]amino]-5-oxohexanoate is sourced from PubChem (CID 147693267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).