(2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate

C94H160N8O49 — CID 167664475

About (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate

(2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate (PubChem CID 167664475) has the molecular formula C94H160N8O49 and a molecular weight of 2186.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate
• PubChem CID: 167664475
• Molecular Formula: C94H160N8O49
• Molecular Weight: 2186.32 g/mol
• Exact Mass: 2185.03
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate
• SMILES: CC(C)C[C@H](CC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)C1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C94H160N8O49/c1-49(2)40-51(87(137)97-27-13-5-8-17-65(115)101(32-38-143-93-85(135)79(129)73(123)59(47-107)149-93)33-39-144-94-86(136)80(130)74(124)60(48-108)150-94)42-54(110)53(20-22-62(112)96-26-12-4-7-16-64(114)100(30-36-141-91-83(133)77(127)71(121)57(45-105)147-91)31-37-142-92-84(134)78(128)72(122)58(46-106)148-92)98-88(138)50(41-52(109)14-9-10-18-68(118)151-102-66(116)23-24-67(102)117)19-21-61(111)95-25-11-3-6-15-63(113)99(28-34-139-89-81(131)75(125)69(119)55(43-103)145-89)29-35-140-90-82(132)76(126)70(120)56(44-104)146-90/h49-51,53,55-60,69-86,89-94,103-108,119-136H,3-48H2,1-2H3,(H,95,111)(H,96,112)(H,97,137)(H,98,138)/t50-,51-,53+,55-,56-,57-,58-,59-,60-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82?,83+,84+,85+,86+,89?,90?,91+,92?,93?,94?/m1/s1
• InChIKey: SKRSDHVTXTVJJD-ZZCUGOEOSA-N
• XLogP: -13.19
• TPSA: 871.43 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 49
• Rotatable Bonds: 70
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.32
LogP ≤ 5	-13.19
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	49

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) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate (CID 167664475) is (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate is CC(C)C[C@H](CC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](CCC(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)C1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCCCCC(=O)N(CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate?

The InChIKey is SKRSDHVTXTVJJD-ZZCUGOEOSA-N. The full InChI is InChI=1S/C94H160N8O49/c1-49(2)40-51(87(137)97-27-13-5-8-17-65(115)101(32-38-143-93-85(135)79(129)73(123)59(47-107)149-93)33-39-144-94-86(136)80(130)74(124)60(48-108)150-94)42-54(110)53(20-22-62(112)96-26-12-4-7-16-64(114)100(30-36-141-91-83(133)77(127)71(121)57(45-105)147-91)31-37-142-92-84(134)78(128)72(122)58(46-106)148-92)98-88(138)50(41-52(109)14-9-10-18-68(118)151-102-66(116)23-24-67(102)117)19-21-61(111)95-25-11-3-6-15-63(113)99(28-34-139-89-81(131)75(125)69(119)55(43-103)145-89)29-35-140-90-82(132)76(126)70(120)56(44-104)146-90/h49-51,53,55-60,69-86,89-94,103-108,119-136H,3-48H2,1-2H3,(H,95,111)(H,96,112)(H,97,137)(H,98,138)/t50-,51-,53+,55-,56-,57-,58-,59-,60-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82?,83+,84+,85+,86+,89?,90?,91+,92?,93?,94?/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate?

(2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate has a molecular weight of 2186.32 g/mol, XLogP of -13.19, 70 rotatable bonds, 28 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate is sourced from PubChem (CID 167664475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).