(2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane

C29H52N2O11 — CID 145168185

About (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane

(2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane (PubChem CID 145168185) has the molecular formula C29H52N2O11 and a molecular weight of 604.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane
• PubChem CID: 145168185
• Molecular Formula: C29H52N2O11
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.36
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane
• SMILES: CC.O=C(CCCCCN(CCC[C@@H]1OCCCC1O)CCC[C@H]1OC(CO)[C@@H](O)C(O)C1O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C27H46N2O11.C2H6/c30-17-21-26(36)27(37)25(35)20(39-21)9-5-15-28(14-4-8-19-18(31)7-6-16-38-19)13-3-1-2-10-24(34)40-29-22(32)11-12-23(29)33;1-2/h18-21,25-27,30-31,35-37H,1-17H2;1-2H3/t18?,19-,20+,21?,25?,26+,27?;/m0./s1
• InChIKey: UHAHRJXQSRHJCN-BGAXDJAJSA-N
• XLogP: 0.42
• TPSA: 186.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane (CID 145168185) is (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane is CC.O=C(CCCCCN(CCC[C@@H]1OCCCC1O)CCC[C@H]1OC(CO)[C@@H](O)C(O)C1O)ON1C(=O)CCC1=O.

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

The InChIKey is UHAHRJXQSRHJCN-BGAXDJAJSA-N. The full InChI is InChI=1S/C27H46N2O11.C2H6/c30-17-21-26(36)27(37)25(35)20(39-21)9-5-15-28(14-4-8-19-18(31)7-6-16-38-19)13-3-1-2-10-24(34)40-29-22(32)11-12-23(29)33;1-2/h18-21,25-27,30-31,35-37H,1-17H2;1-2H3/t18?,19-,20+,21?,25?,26+,27?;/m0./s1.

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

(2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane has a molecular weight of 604.74 g/mol, XLogP of 0.42, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[3-[(2S)-3-hydroxyoxan-2-yl]propyl-[3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]hexanoate;ethane is sourced from PubChem (CID 145168185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).