(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid

C27H27ClN2O4 — CID 90371816

IUPAC(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccncc2)O[C@@H](c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O4/c1-2-6-22(27(32)33)30-24(19-9-11-21(28)12-10-19)25(20-7-4-3-5-8-20)34-23(26(30)31)17-18-13-15-29-16-14-18/h3-5,7-16,22-25H,2,6,17H2,1H3,(H,32,33)/t22?,23-,24+,25-/m0/s1
InChIKeyYZWHVSJCIRIEHU-WQYPUDFKSA-N
MW478.98 g/mol
LogP5.24
Rot. Bonds8

About (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid

(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid (PubChem CID 90371816) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
PubChem CID90371816
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccncc2)O[C@@H](c2ccccc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClN2O4/c1-2-6-22(27(32)33)30-24(19-9-11-21(28)12-10-19)25(20-7-4-3-5-8-20)34-23(26(30)31)17-18-13-15-29-16-14-18/h3-5,7-16,22-25H,2,6,17H2,1H3,(H,32,33)/t22?,23-,24+,25-/m0/s1
InChIKeyYZWHVSJCIRIEHU-WQYPUDFKSA-N
XLogP5.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid (CID 90371816) is (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccncc2)O[C@@H](c2ccccc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
The InChIKey is YZWHVSJCIRIEHU-WQYPUDFKSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-2-6-22(27(32)33)30-24(19-9-11-21(28)12-10-19)25(20-7-4-3-5-8-20)34-23(26(30)31)17-18-13-15-29-16-14-18/h3-5,7-16,22-25H,2,6,17H2,1H3,(H,32,33)/t22?,23-,24+,25-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid has a molecular weight of 478.98 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,6S)-3-(4-chlorophenyl)-5-oxo-2-phenyl-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid is sourced from PubChem (CID 90371816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).