methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate

C45H57N3O11 — CID 176888844

IUPACmethyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)COC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C45H57N3O11/c1-54-35-23-19-33(20-24-35)45(32-16-12-11-13-17-32,34-21-25-36(55-2)26-22-34)58-30-37-41(52)42(43(59-37)48-29-27-38(49)47-44(48)53)57-31-39(50)46-28-15-10-8-6-4-5-7-9-14-18-40(51)56-3/h11-13,16-17,19-27,29,37,41-43,52H,4-10,14-15,18,28,30-31H2,1-3H3,(H,46,50)(H,47,49,53)/t37-,41?,42?,43-/m1/s1
InChIKeyODPJCFJNAOFLKM-LDKLPEKDSA-N
MW815.96 g/mol
LogP5.40
Rot. Bonds24

About methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate

methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate (PubChem CID 176888844) has the molecular formula C45H57N3O11 and a molecular weight of 815.96 g/mol. Its IUPAC name is methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate
PubChem CID176888844
Molecular FormulaC45H57N3O11
Molecular Weight815.96 g/mol
Exact Mass815.40
IUPAC Namemethyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate
SMILESCOC(=O)CCCCCCCCCCCNC(=O)COC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C45H57N3O11/c1-54-35-23-19-33(20-24-35)45(32-16-12-11-13-17-32,34-21-25-36(55-2)26-22-34)58-30-37-41(52)42(43(59-37)48-29-27-38(49)47-44(48)53)57-31-39(50)46-28-15-10-8-6-4-5-7-9-14-18-40(51)56-3/h11-13,16-17,19-27,29,37,41-43,52H,4-10,14-15,18,28,30-31H2,1-3H3,(H,46,50)(H,47,49,53)/t37-,41?,42?,43-/m1/s1
InChIKeyODPJCFJNAOFLKM-LDKLPEKDSA-N
XLogP5.40
TPSA176.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.96
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002
1-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 68760496
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,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(methylsulfanylmethoxymethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 176885427
[(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
1-[(2R,3R,4S,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10674089
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,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
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

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate?
The IUPAC name of 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) is methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate.
What is the SMILES notation for methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate?
The canonical SMILES for methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate is COC(=O)CCCCCCCCCCCNC(=O)COC1C(O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate?
The InChIKey is ODPJCFJNAOFLKM-LDKLPEKDSA-N. The full InChI is InChI=1S/C45H57N3O11/c1-54-35-23-19-33(20-24-35)45(32-16-12-11-13-17-32,34-21-25-36(55-2)26-22-34)58-30-37-41(52)42(43(59-37)48-29-27-38(49)47-44(48)53)57-31-39(50)46-28-15-10-8-6-4-5-7-9-14-18-40(51)56-3/h11-13,16-17,19-27,29,37,41-43,52H,4-10,14-15,18,28,30-31H2,1-3H3,(H,46,50)(H,47,49,53)/t37-,41?,42?,43-/m1/s1.
What are the key properties of methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate?
methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate has a molecular weight of 815.96 g/mol, XLogP of 5.40, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[[2-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyacetyl]amino]dodecanoate is sourced from PubChem (CID 176888844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).