4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C68H82N4O7Si3 — CID 10582117

IUPAC4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](NO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H82N4O7Si3/c1-65(2,3)80(12,13)78-62-61(71-79-82(67(7,8)9,57-35-25-17-26-36-57)58-37-27-18-28-38-58)59(49-76-81(66(4,5)6,55-31-21-15-22-32-55)56-33-23-16-24-34-56)77-63(62)72-48-47-60(69-64(72)73)70-68(50-29-19-14-20-30-50,51-39-43-53(74-10)44-40-51)52-41-45-54(75-11)46-42-52/h14-48,59,61-63,71H,49H2,1-13H3,(H,69,70,73)/t59-,61-,62-,63-/m1/s1
InChIKeyKAJKYXVUPRJLSR-FOQCDXIQSA-N
MW1151.68 g/mol
LogP11.98
Rot. Bonds20

About 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 10582117) has the molecular formula C68H82N4O7Si3 and a molecular weight of 1151.68 g/mol. Its IUPAC name is 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID10582117
Molecular FormulaC68H82N4O7Si3
Molecular Weight1151.68 g/mol
Exact Mass1150.55
IUPAC Name4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(Nc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](NO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C68H82N4O7Si3/c1-65(2,3)80(12,13)78-62-61(71-79-82(67(7,8)9,57-35-25-17-26-36-57)58-37-27-18-28-38-58)59(49-76-81(66(4,5)6,55-31-21-15-22-32-55)56-33-23-16-24-34-56)77-63(62)72-48-47-60(69-64(72)73)70-68(50-29-19-14-20-30-50,51-39-43-53(74-10)44-40-51)52-41-45-54(75-11)46-42-52/h14-48,59,61-63,71H,49H2,1-13H3,(H,69,70,73)/t59-,61-,62-,63-/m1/s1
InChIKeyKAJKYXVUPRJLSR-FOQCDXIQSA-N
XLogP11.98
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.68
LogP ≤ 511.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

N-[1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11422742
1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]amino]pyrimidin-2-one
CID 171589450
1-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(1-hydroxyethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one;(2S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolane-2-carbaldehyde
CID 159451702
N-[1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11803702
4-[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 102082461
1-[(2R,3S,4S,5R)-5-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-(4-methoxyphenyl)-2,2-diphenylethoxy]-3-methyloxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 59335608
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
N-[1-[(2R,3R,4S)-5-[(1S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 89043656
1-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-(methoxyamino)oxolan-2-yl]pyrimidine-2,4-dione
CID 10652222
(2R,3R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[4-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 15126199

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 10582117) is 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is COc1ccc(C(Nc2ccn([C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](NO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is KAJKYXVUPRJLSR-FOQCDXIQSA-N. The full InChI is InChI=1S/C68H82N4O7Si3/c1-65(2,3)80(12,13)78-62-61(71-79-82(67(7,8)9,57-35-25-17-26-36-57)58-37-27-18-28-38-58)59(49-76-81(66(4,5)6,55-31-21-15-22-32-55)56-33-23-16-24-34-56)77-63(62)72-48-47-60(69-64(72)73)70-68(50-29-19-14-20-30-50,51-39-43-53(74-10)44-40-51)52-41-45-54(75-11)46-42-52/h14-48,59,61-63,71H,49H2,1-13H3,(H,69,70,73)/t59-,61-,62-,63-/m1/s1.
What are the key properties of 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 1151.68 g/mol, XLogP of 11.98, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-1-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(diphenyl)silyl]oxyamino]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 10582117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).