[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate

C50H92N4O6 — CID 157287469

IUPAC[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)OC[C@@H]1CNC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C50H92N4O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-53(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46(55)36-37-48(56)59-43-45-40-51-41-47(60-45)54-42-44(3)49(57)52-50(54)58/h42,45,47,51H,4-41,43H2,1-3H3,(H,52,57,58)/t45-,47+/m0/s1
InChIKeyBAKCLDNNWVXQHV-FKZRRJFFSA-N
MW845.31 g/mol
LogP12.01
Rot. Bonds40

About [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate

[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate (PubChem CID 157287469) has the molecular formula C50H92N4O6 and a molecular weight of 845.31 g/mol. Its IUPAC name is [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate
PubChem CID157287469
Molecular FormulaC50H92N4O6
Molecular Weight845.31 g/mol
Exact Mass844.70
IUPAC Name[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)OC[C@@H]1CNC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C50H92N4O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-53(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46(55)36-37-48(56)59-43-45-40-51-41-47(60-45)54-42-44(3)49(57)52-50(54)58/h42,45,47,51H,4-41,43H2,1-3H3,(H,52,57,58)/t45-,47+/m0/s1
InChIKeyBAKCLDNNWVXQHV-FKZRRJFFSA-N
XLogP12.01
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.31
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]-4-oxobutanoic acid
CID 175801362
1-[(6S)-6-(hydroxymethyl)morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 167109570
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
4-O-[2,3-di(octadecanoyloxy)propyl] 1-O-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl] butanedioate
CID 174213903
4-O-[[(2R,5R)-3-(dihexadecoxymethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 1-O-(2-methoxyethyl) butanedioate
CID 140867480
1-[(2R,6S)-6-[[dimethylamino(methylsulfanyl)phosphoryl]oxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155467716
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-(butylamino)-4-oxobutanoate
CID 58777178
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl icosanoate
CID 22803941
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (Z)-octadec-9-enoate
CID 70031758
1-[(2R,4S,5R)-4-hydroxy-5-(pentadecoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102464292
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate?
The IUPAC name of [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate (CID 157287469) is [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate.
What is the SMILES notation for [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate?
The canonical SMILES for [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)OC[C@@H]1CNC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.
What is the InChIKey of [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate?
The InChIKey is BAKCLDNNWVXQHV-FKZRRJFFSA-N. The full InChI is InChI=1S/C50H92N4O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-53(39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)46(55)36-37-48(56)59-43-45-40-51-41-47(60-45)54-42-44(3)49(57)52-50(54)58/h42,45,47,51H,4-41,43H2,1-3H3,(H,52,57,58)/t45-,47+/m0/s1.
What are the key properties of [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate?
[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate has a molecular weight of 845.31 g/mol, XLogP of 12.01, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl 4-(dioctadecylamino)-4-oxobutanoate is sourced from PubChem (CID 157287469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).