(2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate

C28H46N2O16 — CID 152798495

About (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate (PubChem CID 152798495) has the molecular formula C28H46N2O16 and a molecular weight of 666.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate
• PubChem CID: 152798495
• Molecular Formula: C28H46N2O16
• Molecular Weight: 666.67 g/mol
• Exact Mass: 666.28
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@@H](OCCN(CCCOC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H46N2O16/c1-15-22(36)25(39)27(41)28(44-15)43-12-10-29(9-4-11-42-14-17-24(38)26(40)23(37)16(13-31)45-17)18(32)5-2-3-6-21(35)46-30-19(33)7-8-20(30)34/h15-17,22-28,31,36-41H,2-14H2,1H3/t15-,16+,17-,22+,23+,24+,25+,26-,27-,28+/m0/s1
• InChIKey: SMXHOBCCKGCGKM-SMORQZDNSA-N
• XLogP: -3.92
• TPSA: 262.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.67
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate (CID 152798495) is (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCN(CCCOC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)CCCCC(=O)ON2C(=O)CCC2=O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate?

The InChIKey is SMXHOBCCKGCGKM-SMORQZDNSA-N. The full InChI is InChI=1S/C28H46N2O16/c1-15-22(36)25(39)27(41)28(44-15)43-12-10-29(9-4-11-42-14-17-24(38)26(40)23(37)16(13-31)45-17)18(32)5-2-3-6-21(35)46-30-19(33)7-8-20(30)34/h15-17,22-28,31,36-41H,2-14H2,1H3/t15-,16+,17-,22+,23+,24+,25+,26-,27-,28+/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate has a molecular weight of 666.67 g/mol, XLogP of -3.92, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-oxo-6-[3-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexanoate is sourced from PubChem (CID 152798495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).