(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C37H54N2O13 — CID 166966480

IUPAC(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)ccc1OC1CC(O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C37H54N2O13/c1-37(2,3)36(46)50-25-27-22-26(10-11-29(27)51-34-24-28(40)23-30(52-34)35(44)45)8-7-16-47-18-20-49-21-19-48-17-14-38-31(41)9-5-4-6-15-39-32(42)12-13-33(39)43/h10-13,22,28,30,34,40H,4-9,14-21,23-25H2,1-3H3,(H,38,41)(H,44,45)/t28?,30-,34?/m0/s1
InChIKeyABMVBUHVKLXOIJ-NXUYQYAFSA-N
MW734.84 g/mol
LogP2.69
Rot. Bonds24

About (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 166966480) has the molecular formula C37H54N2O13 and a molecular weight of 734.84 g/mol. Its IUPAC name is (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID166966480
Molecular FormulaC37H54N2O13
Molecular Weight734.84 g/mol
Exact Mass734.36
IUPAC Name(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)ccc1OC1CC(O)C[C@@H](C(=O)O)O1
InChIInChI=1S/C37H54N2O13/c1-37(2,3)36(46)50-25-27-22-26(10-11-29(27)51-34-24-28(40)23-30(52-34)35(44)45)8-7-16-47-18-20-49-21-19-48-17-14-38-31(41)9-5-4-6-15-39-32(42)12-13-33(39)43/h10-13,22,28,30,34,40H,4-9,14-21,23-25H2,1-3H3,(H,38,41)(H,44,45)/t28?,30-,34?/m0/s1
InChIKeyABMVBUHVKLXOIJ-NXUYQYAFSA-N
XLogP2.69
TPSA196.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.84
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 166966480) is (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)ccc1OC1CC(O)C[C@@H](C(=O)O)O1.
What is the InChIKey of (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is ABMVBUHVKLXOIJ-NXUYQYAFSA-N. The full InChI is InChI=1S/C37H54N2O13/c1-37(2,3)36(46)50-25-27-22-26(10-11-29(27)51-34-24-28(40)23-30(52-34)35(44)45)8-7-16-47-18-20-49-21-19-48-17-14-38-31(41)9-5-4-6-15-39-32(42)12-13-33(39)43/h10-13,22,28,30,34,40H,4-9,14-21,23-25H2,1-3H3,(H,38,41)(H,44,45)/t28?,30-,34?/m0/s1.
What are the key properties of (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
(2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 734.84 g/mol, XLogP of 2.69, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-4-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166966480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).