1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide

C53H58N6O8Si — CID 102507941

IUPAC1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccc(-c3ccc(Cn4cc(C(N)=O)nn4)cc3)cc2)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H58N6O8Si/c1-34(2)68(35(3)4,45-27-17-39(18-28-45)38-15-13-37(14-16-38)31-58-32-46(50(54)60)56-57-58)67-47-29-49(59-30-36(5)51(61)55-52(59)62)66-48(47)33-65-53(40-11-9-8-10-12-40,41-19-23-43(63-6)24-20-41)42-21-25-44(64-7)26-22-42/h8-28,30,32,34-35,47-49H,29,31,33H2,1-7H3,(H2,54,60)(H,55,61,62)/t47-,48+,49+/m0/s1
InChIKeyDOJRLSMVJXTVEW-HZQFSHEBSA-N
MW935.17 g/mol
LogP7.62
Rot. Bonds18

About 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide

1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide (PubChem CID 102507941) has the molecular formula C53H58N6O8Si and a molecular weight of 935.17 g/mol. Its IUPAC name is 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide
PubChem CID102507941
Molecular FormulaC53H58N6O8Si
Molecular Weight935.17 g/mol
Exact Mass934.41
IUPAC Name1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccc(-c3ccc(Cn4cc(C(N)=O)nn4)cc3)cc2)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C53H58N6O8Si/c1-34(2)68(35(3)4,45-27-17-39(18-28-45)38-15-13-37(14-16-38)31-58-32-46(50(54)60)56-57-58)67-47-29-49(59-30-36(5)51(61)55-52(59)62)66-48(47)33-65-53(40-11-9-8-10-12-40,41-19-23-43(63-6)24-20-41)42-21-25-44(64-7)26-22-42/h8-28,30,32,34-35,47-49H,29,31,33H2,1-7H3,(H2,54,60)(H,55,61,62)/t47-,48+,49+/m0/s1
InChIKeyDOJRLSMVJXTVEW-HZQFSHEBSA-N
XLogP7.62
TPSA174.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.17
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778049
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phenyl hydrogen phosphate
CID 10898094
[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-chlorophosphanyl] 2,2-dimethylpropanoate
CID 10628587
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778047
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2S,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10486158
2-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyl-4,5-dichlorobenzoic acid
CID 102304763
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (3,4-dichlorophenyl) hydrogen phosphate
CID 11768100

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide (CID 102507941) is 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](c2ccc(-c3ccc(Cn4cc(C(N)=O)nn4)cc3)cc2)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide?
The InChIKey is DOJRLSMVJXTVEW-HZQFSHEBSA-N. The full InChI is InChI=1S/C53H58N6O8Si/c1-34(2)68(35(3)4,45-27-17-39(18-28-45)38-15-13-37(14-16-38)31-58-32-46(50(54)60)56-57-58)67-47-29-49(59-30-36(5)51(61)55-52(59)62)66-48(47)33-65-53(40-11-9-8-10-12-40,41-19-23-43(63-6)24-20-41)42-21-25-44(64-7)26-22-42/h8-28,30,32,34-35,47-49H,29,31,33H2,1-7H3,(H2,54,60)(H,55,61,62)/t47-,48+,49+/m0/s1.
What are the key properties of 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide?
1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide has a molecular weight of 935.17 g/mol, XLogP of 7.62, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-di(propan-2-yl)silyl]phenyl]phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 102507941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).