3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid

C51H62N4O17 — CID 175085892

IUPAC3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid
SMILESCOc1ccc(C(OC[C@]2(CO)CN(C(=O)CCCCO[C@@H]3O[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H62N4O17/c1-31-26-55(49(64)53-47(31)63)42-27-54(41(60)14-10-11-25-67-48-44(52-32(2)57)46(70-34(4)59)45(69-33(3)58)40(71-48)23-24-43(61)62)28-50(29-56,72-42)30-68-51(35-12-8-7-9-13-35,36-15-19-38(65-5)20-16-36)37-17-21-39(66-6)22-18-37/h7-9,12-13,15-22,26,40,42,44-46,48,56H,10-11,14,23-25,27-30H2,1-6H3,(H,52,57)(H,61,62)(H,53,63,64)/t40-,42-,44-,45-,46-,48-,50-/m1/s1
InChIKeyMZPYIPXASBMBJO-CLDQOEKDSA-N
MW1003.07 g/mol
LogP3.10
Rot. Bonds22

About 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid

3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid (PubChem CID 175085892) has the molecular formula C51H62N4O17 and a molecular weight of 1003.07 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid
PubChem CID175085892
Molecular FormulaC51H62N4O17
Molecular Weight1003.07 g/mol
Exact Mass1002.41
IUPAC Name3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid
SMILESCOc1ccc(C(OC[C@]2(CO)CN(C(=O)CCCCO[C@@H]3O[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H62N4O17/c1-31-26-55(49(64)53-47(31)63)42-27-54(41(60)14-10-11-25-67-48-44(52-32(2)57)46(70-34(4)59)45(69-33(3)58)40(71-48)23-24-43(61)62)28-50(29-56,72-42)30-68-51(35-12-8-7-9-13-35,36-15-19-38(65-5)20-16-36)37-17-21-39(66-6)22-18-37/h7-9,12-13,15-22,26,40,42,44-46,48,56H,10-11,14,23-25,27-30H2,1-6H3,(H,52,57)(H,61,62)(H,53,63,64)/t40-,42-,44-,45-,46-,48-,50-/m1/s1
InChIKeyMZPYIPXASBMBJO-CLDQOEKDSA-N
XLogP3.10
TPSA269.78 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.07
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid 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

[(3S,4R,5S)-5-acetamido-4-acetyloxy-1-[5-[(2S,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[tri(propan-2-yl)silyloxymethyl]morpholin-4-yl]-5-oxopentanoyl]piperidin-3-yl] acetate
CID 163263297
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-(hydroxymethyl)-4-propan-2-ylmorpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681132
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[2-[[(2S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]ethoxy]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118953112
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881731
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10951948
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15405114
[(2S,3R,4S,5R)-5-acetamido-4-acetyloxy-6-[2-[7-[[3-[(3S,4R)-3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-1-yl]-3-oxopropanoyl]amino]-4-oxoheptoxy]ethoxy]-3-methyloxan-2-yl]methyl acetate
CID 163730044
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-octyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681128
1-[(2R,6S)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-cyclohexyl-6-[tri(propan-2-yl)silyloxymethyl]morpholin-2-yl]-5-methylpyrimidine-2,4-dione
CID 155681113
[5-acetamido-4-benzoyloxy-6-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 164788381
[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid?
The IUPAC name of 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid (CID 175085892) is 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid is COc1ccc(C(OC[C@]2(CO)CN(C(=O)CCCCO[C@@H]3O[C@H](CCC(=O)O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(C)=O)C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid?
The InChIKey is MZPYIPXASBMBJO-CLDQOEKDSA-N. The full InChI is InChI=1S/C51H62N4O17/c1-31-26-55(49(64)53-47(31)63)42-27-54(41(60)14-10-11-25-67-48-44(52-32(2)57)46(70-34(4)59)45(69-33(3)58)40(71-48)23-24-43(61)62)28-50(29-56,72-42)30-68-51(35-12-8-7-9-13-35,36-15-19-38(65-5)20-16-36)37-17-21-39(66-6)22-18-37/h7-9,12-13,15-22,26,40,42,44-46,48,56H,10-11,14,23-25,27-30H2,1-6H3,(H,52,57)(H,61,62)(H,53,63,64)/t40-,42-,44-,45-,46-,48-,50-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid?
3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid has a molecular weight of 1003.07 g/mol, XLogP of 3.10, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[(2R,6R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(hydroxymethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-5-oxopentoxy]oxan-2-yl]propanoic acid is sourced from PubChem (CID 175085892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).