2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide

C48H60N4O9 — CID 87921881

IUPAC2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide
SMILESCCCCCCN(NC(=O)CC12CC3CC(CC(C3)C1)C2)O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C48H60N4O9/c1-4-5-6-10-22-52(50-42(54)30-47-27-32-24-33(28-47)26-34(25-32)29-47)61-44-43(55)40(60-45(44)51-23-21-41(53)49-46(51)56)31-59-48(35-11-8-7-9-12-35,36-13-17-38(57-2)18-14-36)37-15-19-39(58-3)20-16-37/h7-9,11-21,23,32-34,40,43-45,55H,4-6,10,22,24-31H2,1-3H3,(H,50,54)(H,49,53,56)/t32?,33?,34?,40-,43-,44-,45-,47?/m1/s1
InChIKeyVFCSMXMWKGJVDZ-WPSFOSMBSA-N
MW837.03 g/mol
LogP6.64
Rot. Bonds19

About 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide

2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide (PubChem CID 87921881) has the molecular formula C48H60N4O9 and a molecular weight of 837.03 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide
PubChem CID87921881
Molecular FormulaC48H60N4O9
Molecular Weight837.03 g/mol
Exact Mass836.44
IUPAC Name2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide
SMILESCCCCCCN(NC(=O)CC12CC3CC(CC(C3)C1)C2)O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C48H60N4O9/c1-4-5-6-10-22-52(50-42(54)30-47-27-32-24-33(28-47)26-34(25-32)29-47)61-44-43(55)40(60-45(44)51-23-21-41(53)49-46(51)56)31-59-48(35-11-8-7-9-12-35,36-13-17-38(57-2)18-14-36)37-15-19-39(58-3)20-16-37/h7-9,11-21,23,32-34,40,43-45,55H,4-6,10,22,24-31H2,1-3H3,(H,50,54)(H,49,53,56)/t32?,33?,34?,40-,43-,44-,45-,47?/m1/s1
InChIKeyVFCSMXMWKGJVDZ-WPSFOSMBSA-N
XLogP6.64
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide with MolForge

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Related Compounds

2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N,N-didecylacetamide
CID 170709493
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hex-1-enoxy-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54247718
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(octylcarbamoyloxy)oxolan-3-yl] N-octylcarbamate
CID 50917565
[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl] benzoate
CID 14703686
methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate
CID 176888844
2-[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyamino]-4-hexylisoindole-1,3-dione
CID 57118170
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-naphthalen-1-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 71235599
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide (CID 87921881) is 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide is CCCCCCN(NC(=O)CC12CC3CC(CC(C3)C1)C2)O[C@@H]1[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide?
The InChIKey is VFCSMXMWKGJVDZ-WPSFOSMBSA-N. The full InChI is InChI=1S/C48H60N4O9/c1-4-5-6-10-22-52(50-42(54)30-47-27-32-24-33(28-47)26-34(25-32)29-47)61-44-43(55)40(60-45(44)51-23-21-41(53)49-46(51)56)31-59-48(35-11-8-7-9-12-35,36-13-17-38(57-2)18-14-36)37-15-19-39(58-3)20-16-37/h7-9,11-21,23,32-34,40,43-45,55H,4-6,10,22,24-31H2,1-3H3,(H,50,54)(H,49,53,56)/t32?,33?,34?,40-,43-,44-,45-,47?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide?
2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide has a molecular weight of 837.03 g/mol, XLogP of 6.64, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy-N'-hexylacetohydrazide is sourced from PubChem (CID 87921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).