[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate

C57H52N4O7 — CID 10700945

IUPAC[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2=O)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C57H52N4O7/c1-58-49-27-17-16-26-48(49)54(62)66-39-51-50(68-57(43-22-12-6-13-23-43,44-24-14-7-15-25-44)45-30-34-47(65-3)35-31-45)38-53(67-51)61-37-36-52(59-55(61)63)60-56(40-18-8-4-9-19-40,41-20-10-5-11-21-41)42-28-32-46(64-2)33-29-42/h4-37,50-51,53,58H,38-39H2,1-3H3,(H,59,60,63)/t50-,51+,53+/m0/s1
InChIKeyROVXPYSIBCYKAA-CCCGGDKUSA-N
MW905.06 g/mol
LogP10.23
Rot. Bonds17

About [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate

[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate (PubChem CID 10700945) has the molecular formula C57H52N4O7 and a molecular weight of 905.06 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
PubChem CID10700945
Molecular FormulaC57H52N4O7
Molecular Weight905.06 g/mol
Exact Mass904.38
IUPAC Name[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2=O)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C57H52N4O7/c1-58-49-27-17-16-26-48(49)54(62)66-39-51-50(68-57(43-22-12-6-13-23-43,44-24-14-7-15-25-44)45-30-34-47(65-3)35-31-45)38-53(67-51)61-37-36-52(59-55(61)63)60-56(40-18-8-4-9-19-40,41-20-10-5-11-21-41)42-28-32-46(64-2)33-29-42/h4-37,50-51,53,58H,38-39H2,1-3H3,(H,59,60,63)/t50-,51+,53+/m0/s1
InChIKeyROVXPYSIBCYKAA-CCCGGDKUSA-N
XLogP10.23
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.06
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(4-methoxyphenyl)-diphenylmethoxy]oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 11803320
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-4-(tritylamino)pyrimidin-2-one
CID 101072596
4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 13008480
4-(2-aminoethylamino)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidin-2-one
CID 11753081
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 10675913
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(2R,3S,5R)-2-(hydroxymethyl)-5-[4-[[2-(methylamino)benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 2-(methylamino)benzoate
CID 10672809
4-[(2S,3R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 124929492
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate?
The IUPAC name of [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate (CID 10700945) is [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate?
The canonical SMILES for [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate is CNc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)nc2=O)C[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate?
The InChIKey is ROVXPYSIBCYKAA-CCCGGDKUSA-N. The full InChI is InChI=1S/C57H52N4O7/c1-58-49-27-17-16-26-48(49)54(62)66-39-51-50(68-57(43-22-12-6-13-23-43,44-24-14-7-15-25-44)45-30-34-47(65-3)35-31-45)38-53(67-51)61-37-36-52(59-55(61)63)60-56(40-18-8-4-9-19-40,41-20-10-5-11-21-41)42-28-32-46(64-2)33-29-42/h4-37,50-51,53,58H,38-39H2,1-3H3,(H,59,60,63)/t50-,51+,53+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate?
[(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate has a molecular weight of 905.06 g/mol, XLogP of 10.23, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-[(4-methoxyphenyl)-diphenylmethoxy]-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-(methylamino)benzoate is sourced from PubChem (CID 10700945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).