[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate

C42H41N3O9 — CID 118483571

IUPAC[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H41N3O9/c1-28(46)14-23-39(47)54-35-26-38(45-25-24-37(44-41(45)49)43-40(48)29-10-6-4-7-11-29)53-36(35)27-52-42(30-12-8-5-9-13-30,31-15-19-33(50-2)20-16-31)32-17-21-34(51-3)22-18-32/h4-13,15-22,24-25,35-36,38H,14,23,26-27H2,1-3H3,(H,43,44,48,49)
InChIKeyYRBAGGOZKNHSIA-UHFFFAOYSA-N
MW731.80 g/mol
LogP6.09
Rot. Bonds15

About [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate

[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 118483571) has the molecular formula C42H41N3O9 and a molecular weight of 731.80 g/mol. Its IUPAC name is [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
PubChem CID118483571
Molecular FormulaC42H41N3O9
Molecular Weight731.80 g/mol
Exact Mass731.28
IUPAC Name[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
SMILESCOc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H41N3O9/c1-28(46)14-23-39(47)54-35-26-38(45-25-24-37(44-41(45)49)43-40(48)29-10-6-4-7-11-29)53-36(35)27-52-42(30-12-8-5-9-13-30,31-15-19-33(50-2)20-16-31)32-17-21-34(51-3)22-18-32/h4-13,15-22,24-25,35-36,38H,14,23,26-27H2,1-3H3,(H,43,44,48,49)
InChIKeyYRBAGGOZKNHSIA-UHFFFAOYSA-N
XLogP6.09
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-5-[4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]-2-(trityloxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 99667495
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
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[[4-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropyl]benzoyl]amino]-2-oxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
CID 58232029
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)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 10864348
[(2R,3S,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 15946181
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] phosphate
CID 134885514
[(2R,3R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 172642346
N-[1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 10581116
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
CID 10985850
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-N-(2-cyanoethyl)phosphonamidous acid
CID 175675854

Frequently Asked Questions

What is the IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate?
The IUPAC name of [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate (CID 118483571) is [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate?
The canonical SMILES for [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate is COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)CC2OC(=O)CCC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate?
The InChIKey is YRBAGGOZKNHSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O9/c1-28(46)14-23-39(47)54-35-26-38(45-25-24-37(44-41(45)49)43-40(48)29-10-6-4-7-11-29)53-36(35)27-52-42(30-12-8-5-9-13-30,31-15-19-33(50-2)20-16-31)32-17-21-34(51-3)22-18-32/h4-13,15-22,24-25,35-36,38H,14,23,26-27H2,1-3H3,(H,43,44,48,49).
What are the key properties of [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate?
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 731.80 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 118483571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).