4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

C51H47FN4O11 — CID 10418299

IUPAC4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C51H47FN4O11/c1-62-50(27-30-55(31-28-50)38-21-11-10-20-37(38)52)66-46-45(67-51(34-16-6-3-7-17-34)35-18-8-12-22-39(35)64-40-23-13-9-19-36(40)51)41(32-63-44(59)25-24-43(57)58)65-48(46)56-29-26-42(54-49(56)61)53-47(60)33-14-4-2-5-15-33/h2-23,26,29,41,45-46,48H,24-25,27-28,30-32H2,1H3,(H,57,58)(H,53,54,60,61)/t41-,45-,46-,48-/m1/s1
InChIKeyRPKIABHRYOLZFF-PIIMVAPASA-N
MW910.95 g/mol
LogP7.45
Rot. Bonds15

About 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid

4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (PubChem CID 10418299) has the molecular formula C51H47FN4O11 and a molecular weight of 910.95 g/mol. Its IUPAC name is 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
PubChem CID10418299
Molecular FormulaC51H47FN4O11
Molecular Weight910.95 g/mol
Exact Mass910.32
IUPAC Name4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid
SMILESCOC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1
InChIInChI=1S/C51H47FN4O11/c1-62-50(27-30-55(31-28-50)38-21-11-10-20-37(38)52)66-46-45(67-51(34-16-6-3-7-17-34)35-18-8-12-22-39(35)64-40-23-13-9-19-36(40)51)41(32-63-44(59)25-24-43(57)58)65-48(46)56-29-26-42(54-49(56)61)53-47(60)33-14-4-2-5-15-33/h2-23,26,29,41,45-46,48H,24-25,27-28,30-32H2,1H3,(H,57,58)(H,53,54,60,61)/t41-,45-,46-,48-/m1/s1
InChIKeyRPKIABHRYOLZFF-PIIMVAPASA-N
XLogP7.45
TPSA176.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.95
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid (CID 10418299) is 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is COC1(O[C@@H]2[C@H](OC3(c4ccccc4)c4ccccc4Oc4ccccc43)[C@@H](COC(=O)CCC(=O)O)O[C@H]2n2ccc(NC(=O)c3ccccc3)nc2=O)CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is RPKIABHRYOLZFF-PIIMVAPASA-N. The full InChI is InChI=1S/C51H47FN4O11/c1-62-50(27-30-55(31-28-50)38-21-11-10-20-37(38)52)66-46-45(67-51(34-16-6-3-7-17-34)35-18-8-12-22-39(35)64-40-23-13-9-19-36(40)51)41(32-63-44(59)25-24-43(57)58)65-48(46)56-29-26-42(54-49(56)61)53-47(60)33-14-4-2-5-15-33/h2-23,26,29,41,45-46,48H,24-25,27-28,30-32H2,1H3,(H,57,58)(H,53,54,60,61)/t41-,45-,46-,48-/m1/s1.
What are the key properties of 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid?
4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 910.95 g/mol, XLogP of 7.45, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-[1-(2-fluorophenyl)-4-methoxypiperidin-4-yl]oxy-3-(9-phenylxanthen-9-yl)oxyoxolan-2-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10418299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).