(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C58H97N9O35 — CID 175889401

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 175889401) has the molecular formula C58H97N9O35 and a molecular weight of 1480.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 175889401
• Molecular Formula: C58H97N9O35
• Molecular Weight: 1480.44 g/mol
• Exact Mass: 1479.61
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: O=C(CC[C@H](NC(=O)C[C@@H](CNC(=O)CC[C@H](NC(=O)CNCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[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)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C58H97N9O35/c68-22-29-41(80)45(84)49(88)55(98-29)94-15-12-61-33(72)7-5-27(53(92)62-13-16-95-56-50(89)46(85)42(81)30(23-69)99-56)65-35(74)18-26(97-58-52(91)48(87)44(83)32(25-71)101-58)19-64-34(73)8-6-28(54(93)63-14-17-96-57-51(90)47(86)43(82)31(24-70)100-57)66-37(76)21-59-20-36(75)60-11-3-1-2-4-40(79)102-67-38(77)9-10-39(67)78/h26-32,41-52,55-59,68-71,80-91H,1-25H2,(H,60,75)(H,61,72)(H,62,92)(H,63,93)(H,64,73)(H,65,74)(H,66,76)/t26-,27-,28-,29+,30+,31+,32+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1
• InChIKey: XETTWPQQTOFHEJ-BFRGIYOTSA-N
• XLogP: -15.12
• TPSA: 676.93 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.44
LogP ≤ 5	-15.12
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	36

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-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 175889401) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C(CC[C@H](NC(=O)C[C@@H](CNC(=O)CC[C@H](NC(=O)CNCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)O[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)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is XETTWPQQTOFHEJ-BFRGIYOTSA-N. The full InChI is InChI=1S/C58H97N9O35/c68-22-29-41(80)45(84)49(88)55(98-29)94-15-12-61-33(72)7-5-27(53(92)62-13-16-95-56-50(89)46(85)42(81)30(23-69)99-56)65-35(74)18-26(97-58-52(91)48(87)44(83)32(25-71)101-58)19-64-34(73)8-6-28(54(93)63-14-17-96-57-51(90)47(86)43(82)31(24-70)100-57)66-37(76)21-59-20-36(75)60-11-3-1-2-4-40(79)102-67-38(77)9-10-39(67)78/h26-32,41-52,55-59,68-71,80-91H,1-25H2,(H,60,75)(H,61,72)(H,62,92)(H,63,93)(H,64,73)(H,65,74)(H,66,76)/t26-,27-,28-,29+,30+,31+,32+,41+,42+,43+,44+,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1480.44 g/mol, XLogP of -15.12, 43 rotatable bonds, 24 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[(2S)-5-[[(2S)-4-[[(2S)-1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-4-oxo-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 175889401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).