(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C84H147N7O49 — CID 176727009

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 176727009) has the molecular formula C84H147N7O49 and a molecular weight of 2039.10 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 176727009
• Molecular Formula: C84H147N7O49
• Molecular Weight: 2039.10 g/mol
• Exact Mass: 2037.92
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@H](OCCN(CCCCCCNC(=O)CN(CC(=O)NCCCCCCN(CCO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CCO[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]2O)CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CCO[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]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C84H147N7O49/c1-39-53(102)61(110)67(116)77(130-39)124-26-22-88(24-28-126-81-73(122)75(138-83-71(120)65(114)57(106)43(35-94)134-83)59(108)45(136-81)37-128-79-69(118)63(112)55(104)41(33-92)132-79)20-12-5-3-9-17-85-47(96)30-90(32-49(98)87-19-11-7-8-14-52(101)140-91-50(99)15-16-51(91)100)31-48(97)86-18-10-4-6-13-21-89(23-27-125-78-68(117)62(111)54(103)40(2)131-78)25-29-127-82-74(123)76(139-84-72(121)66(115)58(107)44(36-95)135-84)60(109)46(137-82)38-129-80-70(119)64(113)56(105)42(34-93)133-80/h39-46,53-84,92-95,102-123H,3-38H2,1-2H3,(H,85,96)(H,86,97)(H,87,98)/t39-,40-,41+,42+,43+,44+,45+,46+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+/m0/s1
• InChIKey: JYODEVNFRVZJHL-VDRJFKIUSA-N
• XLogP: -16.85
• TPSA: 834.36 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 52
• Rotatable Bonds: 57
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2039.10
LogP ≤ 5	-16.85
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	52

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-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 176727009) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@H](OCCN(CCCCCCNC(=O)CN(CC(=O)NCCCCCCN(CCO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CCO[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]2O)CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CCO[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]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is JYODEVNFRVZJHL-VDRJFKIUSA-N. The full InChI is InChI=1S/C84H147N7O49/c1-39-53(102)61(110)67(116)77(130-39)124-26-22-88(24-28-126-81-73(122)75(138-83-71(120)65(114)57(106)43(35-94)134-83)59(108)45(136-81)37-128-79-69(118)63(112)55(104)41(33-92)132-79)20-12-5-3-9-17-85-47(96)30-90(32-49(98)87-19-11-7-8-14-52(101)140-91-50(99)15-16-51(91)100)31-48(97)86-18-10-4-6-13-21-89(23-27-125-78-68(117)62(111)54(103)40(2)131-78)25-29-127-82-74(123)76(139-84-72(121)66(115)58(107)44(36-95)135-84)60(109)46(137-82)38-129-80-70(119)64(113)56(105)42(34-93)133-80/h39-46,53-84,92-95,102-123H,3-38H2,1-2H3,(H,85,96)(H,86,97)(H,87,98)/t39-,40-,41+,42+,43+,44+,45+,46+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 2039.10 g/mol, XLogP of -16.85, 57 rotatable bonds, 29 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(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]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 176727009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).