4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid

C39H38N4O7 — CID 141469296

IUPAC4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=CC(NC(=O)c3ccccc3)=NC2O)O1
InChIInChI=1S/C39H38N4O7/c44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,23-24,32,34,38,48H,21-22,25-27H2,(H,44,45)(H,40,41,47)/t32-,34+,38?/m0/s1
InChIKeyFADZJECEUOGZEG-VBQKXNQLSA-N
MW674.75 g/mol
LogP4.35
Rot. Bonds11

About 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 141469296) has the molecular formula C39H38N4O7 and a molecular weight of 674.75 g/mol. Its IUPAC name is 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID141469296
Molecular FormulaC39H38N4O7
Molecular Weight674.75 g/mol
Exact Mass674.27
IUPAC Name4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=CC(NC(=O)c3ccccc3)=NC2O)O1
InChIInChI=1S/C39H38N4O7/c44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,23-24,32,34,38,48H,21-22,25-27H2,(H,44,45)(H,40,41,47)/t32-,34+,38?/m0/s1
InChIKeyFADZJECEUOGZEG-VBQKXNQLSA-N
XLogP4.35
TPSA141.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.75
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid (CID 141469296) is 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](N2C=CC(NC(=O)c3ccccc3)=NC2O)O1.
What is the InChIKey of 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is FADZJECEUOGZEG-VBQKXNQLSA-N. The full InChI is InChI=1S/C39H38N4O7/c44-35(45)21-22-36(46)49-27-32-25-42(26-34(50-32)43-24-23-33(41-38(43)48)40-37(47)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-20,23-24,32,34,38,48H,21-22,25-27H2,(H,44,45)(H,40,41,47)/t32-,34+,38?/m0/s1.
What are the key properties of 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 674.75 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-6-(4-benzamido-2-hydroxy-2H-pyrimidin-1-yl)-4-tritylmorpholin-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 141469296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).