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

C28H48N2O12 — CID 134233132

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

(2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate (PubChem CID 134233132) has the molecular formula C28H48N2O12 and a molecular weight of 604.69 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate
• PubChem CID: 134233132
• Molecular Formula: C28H48N2O12
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.32
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate
• SMILES: C[C@H]1CC[C@H](O)[C@H](CCCCN(CCCCCC(=O)ON2C(=O)CCC2=O)CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O1
• InChI: InChI=1S/C28H48N2O12/c1-18-9-10-19(32)20(40-18)7-4-6-14-29(15-16-39-28-27(38)26(37)25(36)21(17-31)41-28)13-5-2-3-8-24(35)42-30-22(33)11-12-23(30)34/h18-21,25-28,31-32,36-38H,2-17H2,1H3/t18-,19-,20-,21+,25+,26-,27-,28-/m0/s1
• InChIKey: KLUWOEFZPNZUPF-BYEVOOQVSA-N
• XLogP: -0.63
• TPSA: 195.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate (CID 134233132) is (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate is C[C@H]1CC[C@H](O)[C@H](CCCCN(CCCCCC(=O)ON2C(=O)CCC2=O)CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O1.

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

The InChIKey is KLUWOEFZPNZUPF-BYEVOOQVSA-N. The full InChI is InChI=1S/C28H48N2O12/c1-18-9-10-19(32)20(40-18)7-4-6-14-29(15-16-39-28-27(38)26(37)25(36)21(17-31)41-28)13-5-2-3-8-24(35)42-30-22(33)11-12-23(30)34/h18-21,25-28,31-32,36-38H,2-17H2,1H3/t18-,19-,20-,21+,25+,26-,27-,28-/m0/s1.

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

(2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate has a molecular weight of 604.69 g/mol, XLogP of -0.63, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[4-[(2S,3S,6S)-3-hydroxy-6-methyloxan-2-yl]butyl-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexanoate is sourced from PubChem (CID 134233132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).