4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid

C39H36N4O7 — CID 10723158

IUPAC4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N4O7/c44-35(45)21-22-36(46)49-26-32-31(25-34(50-32)43-24-23-33(41-38(43)48)40-37(47)27-13-5-1-6-14-27)42-39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,23-24,31-32,34,42H,21-22,25-26H2,(H,44,45)(H,40,41,47,48)/t31-,32+,34+/m0/s1
InChIKeyXWJRBCBNXQHRRZ-VOTWKOMSSA-N
MW672.74 g/mol
LogP5.14
Rot. Bonds13

About 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 10723158) has the molecular formula C39H36N4O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID10723158
Molecular FormulaC39H36N4O7
Molecular Weight672.74 g/mol
Exact Mass672.26
IUPAC Name4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N4O7/c44-35(45)21-22-36(46)49-26-32-31(25-34(50-32)43-24-23-33(41-38(43)48)40-37(47)27-13-5-1-6-14-27)42-39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,23-24,31-32,34,42H,21-22,25-26H2,(H,44,45)(H,40,41,47,48)/t31-,32+,34+/m0/s1
InChIKeyXWJRBCBNXQHRRZ-VOTWKOMSSA-N
XLogP5.14
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid
CID 10556622
[(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
N-[1-[(2R,4S,5S)-5-[[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxymethyl]-4-(tritylamino)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 118705342
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
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 11093414
[(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-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 4-oxopentanoate
CID 118483571
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
N-[1-[(2S,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 56845776

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 10723158) is 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is XWJRBCBNXQHRRZ-VOTWKOMSSA-N. The full InChI is InChI=1S/C39H36N4O7/c44-35(45)21-22-36(46)49-26-32-31(25-34(50-32)43-24-23-33(41-38(43)48)40-37(47)27-13-5-1-6-14-27)42-39(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h1-20,23-24,31-32,34,42H,21-22,25-26H2,(H,44,45)(H,40,41,47,48)/t31-,32+,34+/m0/s1.
What are the key properties of 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 672.74 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-(tritylamino)oxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10723158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).