[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate

C39H43N3O5S — CID 46848726

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2ccc(NC(=O)CC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2=O)CS1
InChIInChI=1S/C39H43N3O5S/c1-26(2)31-20-19-27(3)23-32(31)46-36(44)37-47-35(25-48-37)42-22-21-33(41-38(42)45)40-34(43)24-39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-22,26-27,31-32,35,37H,19-20,23-25H2,1-3H3,(H,40,41,43,45)/t27-,31?,32-,35+,37-/m1/s1
InChIKeyDGUMAKAAQPJZAT-KOWMHZRBSA-N
MW665.86 g/mol
LogP7.20
Rot. Bonds10

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate (PubChem CID 46848726) has the molecular formula C39H43N3O5S and a molecular weight of 665.86 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
PubChem CID46848726
Molecular FormulaC39H43N3O5S
Molecular Weight665.86 g/mol
Exact Mass665.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2ccc(NC(=O)CC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2=O)CS1
InChIInChI=1S/C39H43N3O5S/c1-26(2)31-20-19-27(3)23-32(31)46-36(44)37-47-35(25-48-37)42-22-21-33(41-38(42)45)40-34(43)24-39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-22,26-27,31-32,35,37H,19-20,23-25H2,1-3H3,(H,40,41,43,45)/t27-,31?,32-,35+,37-/m1/s1
InChIKeyDGUMAKAAQPJZAT-KOWMHZRBSA-N
XLogP7.20
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 117058540
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 126843220
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 161241587
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
CID 143500469
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
CID 130287558
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
CID 53354111
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573
N-[1-[2-[ethyl(diphenyl)silyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 58813312
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate (CID 46848726) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@H](n2ccc(NC(=O)CC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2=O)CS1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate?
The InChIKey is DGUMAKAAQPJZAT-KOWMHZRBSA-N. The full InChI is InChI=1S/C39H43N3O5S/c1-26(2)31-20-19-27(3)23-32(31)46-36(44)37-47-35(25-48-37)42-22-21-33(41-38(42)45)40-34(43)24-39(28-13-7-4-8-14-28,29-15-9-5-10-16-29)30-17-11-6-12-18-30/h4-18,21-22,26-27,31-32,35,37H,19-20,23-25H2,1-3H3,(H,40,41,43,45)/t27-,31?,32-,35+,37-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate has a molecular weight of 665.86 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-[2-oxo-4-(3,3,3-triphenylpropanoylamino)pyrimidin-1-yl]-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 46848726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).