(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C71H119N7O39 — CID 153105675

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 153105675) has the molecular formula C71H119N7O39 and a molecular weight of 1694.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 153105675
• Molecular Formula: C71H119N7O39
• Molecular Weight: 1694.74 g/mol
• Exact Mass: 1693.75
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)C[C@@H](CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C71H119N7O39/c79-31-39-51(92)56(97)60(101)67(111-39)108-25-22-75-44(85)16-15-36(66(106)76-23-26-109-68-61(102)57(98)52(93)40(32-80)112-68)27-38(84)12-5-2-8-20-73-46(87)29-77(30-47(88)74-21-9-3-6-14-50(91)117-78-48(89)17-18-49(78)90)28-45(86)72-19-7-1-4-11-37(83)13-10-24-107-70-64(105)65(116-71-63(104)59(100)54(95)42(34-82)114-71)55(96)43(115-70)35-110-69-62(103)58(99)53(94)41(33-81)113-69/h36,39-43,51-65,67-71,79-82,92-105H,1-35H2,(H,72,86)(H,73,87)(H,74,88)(H,75,85)(H,76,106)/t36-,39-,40-,41-,42-,43-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-/m1/s1
• InChIKey: VRYAIZKXORQOLQ-JZEUUURISA-N
• XLogP: -12.04
• TPSA: 703.00 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 40
• Rotatable Bonds: 53
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.74
LogP ≤ 5	-12.04
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	40

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-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 153105675) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C(CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)C[C@@H](CCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)CCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is VRYAIZKXORQOLQ-JZEUUURISA-N. The full InChI is InChI=1S/C71H119N7O39/c79-31-39-51(92)56(97)60(101)67(111-39)108-25-22-75-44(85)16-15-36(66(106)76-23-26-109-68-61(102)57(98)52(93)40(32-80)112-68)27-38(84)12-5-2-8-20-73-46(87)29-77(30-47(88)74-21-9-3-6-14-50(91)117-78-48(89)17-18-49(78)90)28-45(86)72-19-7-1-4-11-37(83)13-10-24-107-70-64(105)65(116-71-63(104)59(100)54(95)42(34-82)114-71)55(96)43(115-70)35-110-69-62(103)58(99)53(94)41(33-81)113-69/h36,39-43,51-65,67-71,79-82,92-105H,1-35H2,(H,72,86)(H,73,87)(H,74,88)(H,75,85)(H,76,106)/t36-,39-,40-,41-,42-,43-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1694.74 g/mol, XLogP of -12.04, 53 rotatable bonds, 23 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-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]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 153105675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).