[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate

C28H36N4O8 — CID 89433346

IUPAC[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate
SMILES[2H]OC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)NCC3[C@H]4CCC#CCC[C@@H]34)c(=O)[nH]c2=O)CC1OC(=O)CCC(C)=O
InChIInChI=1S/C28H36N4O8/c1-17(34)10-11-25(35)40-22-13-24(39-23(22)16-33)32-15-18(26(36)31-28(32)38)7-6-12-29-27(37)30-14-21-19-8-4-2-3-5-9-20(19)21/h6-7,15,19-24,33H,4-5,8-14,16H2,1H3,(H2,29,30,37)(H,31,36,38)/b7-6+/t19-,20+,21?,22?,23-,24-/m1/s1/i33D
InChIKeyJUSMUPICGKTHIR-YJEOEQOMSA-N
MW557.62 g/mol
LogP0.85
Rot. Bonds12

About [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate

[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 89433346) has the molecular formula C28H36N4O8 and a molecular weight of 557.62 g/mol. Its IUPAC name is [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate
PubChem CID89433346
Molecular FormulaC28H36N4O8
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Name[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate
SMILES[2H]OC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)NCC3[C@H]4CCC#CCC[C@@H]34)c(=O)[nH]c2=O)CC1OC(=O)CCC(C)=O
InChIInChI=1S/C28H36N4O8/c1-17(34)10-11-25(35)40-22-13-24(39-23(22)16-33)32-15-18(26(36)31-28(32)38)7-6-12-29-27(37)30-14-21-19-8-4-2-3-5-9-20(19)21/h6-7,15,19-24,33H,4-5,8-14,16H2,1H3,(H2,29,30,37)(H,31,36,38)/b7-6+/t19-,20+,21?,22?,23-,24-/m1/s1/i33D
InChIKeyJUSMUPICGKTHIR-YJEOEQOMSA-N
XLogP0.85
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101358083
4-[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 162478089
[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] 4-oxopentanoate
CID 58021760
2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[(E)-3-[1-[(2R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]carbamate;2-[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]ethyl N-[2-[2-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxyethoxy]ethyl]carbamate;tritiomethane
CID 159623249
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
CID 171608106
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 123229798
4-[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-4-oxobutanoic acid
CID 167668198
[(2R,3R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 11898979
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] butanoate
CID 5301664
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2-(2-chlorophenyl)acetate
CID 88740593
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate (CID 89433346) is [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate is [2H]OC[C@H]1O[C@@H](n2cc(/C=C/CNC(=O)NCC3[C@H]4CCC#CCC[C@@H]34)c(=O)[nH]c2=O)CC1OC(=O)CCC(C)=O.
What is the InChIKey of [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate?
The InChIKey is JUSMUPICGKTHIR-YJEOEQOMSA-N. The full InChI is InChI=1S/C28H36N4O8/c1-17(34)10-11-25(35)40-22-13-24(39-23(22)16-33)32-15-18(26(36)31-28(32)38)7-6-12-29-27(37)30-14-21-19-8-4-2-3-5-9-20(19)21/h6-7,15,19-24,33H,4-5,8-14,16H2,1H3,(H2,29,30,37)(H,31,36,38)/b7-6+/t19-,20+,21?,22?,23-,24-/m1/s1/i33D.
What are the key properties of [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate?
[(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 557.62 g/mol, XLogP of 0.85, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[5-[(E)-3-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methylcarbamoylamino]prop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(deuteriooxymethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 89433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).