(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate

C54H91N7O30 — CID 118002247

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate (PubChem CID 118002247) has the molecular formula C54H91N7O30 and a molecular weight of 1318.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 118002247
• Molecular Formula: C54H91N7O30
• Molecular Weight: 1318.34 g/mol
• Exact Mass: 1317.58
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCCC(=O)NCCO[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/C54H91N7O30/c1-27-39(72)43(76)46(79)51(86-27)83-19-17-58-31(64)9-4-2-6-14-55-33(66)21-60(22-34(67)56-15-7-3-5-11-38(71)91-61-36(69)12-13-37(61)70)23-35(68)57-16-8-10-32(65)59-18-20-84-53-49(82)50(90-54-48(81)45(78)41(74)29(25-63)88-54)42(75)30(89-53)26-85-52-47(80)44(77)40(73)28(24-62)87-52/h27-30,39-54,62-63,72-82H,2-26H2,1H3,(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,65)/t27-,28+,29+,30+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m0/s1
• InChIKey: NABNFISAEGUXAD-VDYCYPMESA-N
• XLogP: -10.31
• TPSA: 549.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.34
LogP ≤ 5	-10.31
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

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-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate (CID 118002247) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)CC(=O)NCCCC(=O)NCCO[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-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate?

The InChIKey is NABNFISAEGUXAD-VDYCYPMESA-N. The full InChI is InChI=1S/C54H91N7O30/c1-27-39(72)43(76)46(79)51(86-27)83-19-17-58-31(64)9-4-2-6-14-55-33(66)21-60(22-34(67)56-15-7-3-5-11-38(71)91-61-36(69)12-13-37(61)70)23-35(68)57-16-8-10-32(65)59-18-20-84-53-49(82)50(90-54-48(81)45(78)41(74)29(25-63)88-54)42(75)30(89-53)26-85-52-47(80)44(77)40(73)28(24-62)87-52/h27-30,39-54,62-63,72-82H,2-26H2,1H3,(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,65)/t27-,28+,29+,30+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1318.34 g/mol, XLogP of -10.31, 38 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[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]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 118002247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).