[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate

C26H27N3O5 — CID 66804337

IUPAC[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
SMILESCC(C)[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H27N3O5/c1-16(2)21-17(3)22(34-25(31)19-12-8-5-9-13-19)24(33-21)29-15-14-20(28-26(29)32)27-23(30)18-10-6-4-7-11-18/h4-17,21-22,24H,1-3H3,(H,27,28,30,32)/t17-,21-,22-,24-/m1/s1
InChIKeyXHQKLHUMMHBCFM-ZAHKBLQYSA-N
MW461.52 g/mol
LogP3.91
Rot. Bonds6

About [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate

[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate (PubChem CID 66804337) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
PubChem CID66804337
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate
SMILESCC(C)[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C26H27N3O5/c1-16(2)21-17(3)22(34-25(31)19-12-8-5-9-13-19)24(33-21)29-15-14-20(28-26(29)32)27-23(30)18-10-6-4-7-11-18/h4-17,21-22,24H,1-3H3,(H,27,28,30,32)/t17-,21-,22-,24-/m1/s1
InChIKeyXHQKLHUMMHBCFM-ZAHKBLQYSA-N
XLogP3.91
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-(cyanomethyl)oxolan-3-yl] benzoate
CID 132503492
[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
CID 58364675
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-methyl-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030937
azane;[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 155167342
[(2R,3R,4R,5S,6R,7R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5,6-tributoxy-7-(butoxymethyl)oxepan-3-yl] benzoate
CID 71171726
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
N-[1-[(2S,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10853795
[5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 140549413
N-[1-[(2R,3R,4R,5R)-5-ethyl-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030936

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate (CID 66804337) is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate is CC(C)[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate?
The InChIKey is XHQKLHUMMHBCFM-ZAHKBLQYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16(2)21-17(3)22(34-25(31)19-12-8-5-9-13-19)24(33-21)29-15-14-20(28-26(29)32)27-23(30)18-10-6-4-7-11-18/h4-17,21-22,24H,1-3H3,(H,27,28,30,32)/t17-,21-,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate has a molecular weight of 461.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-methyl-5-propan-2-yloxolan-3-yl] benzoate is sourced from PubChem (CID 66804337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).