2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

C27H26Cl2N2O5 — CID 118622976

IUPAC2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H]([C@H](O)c2ccncc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2N2O5/c1-2-3-21(27(34)35)31-22(16-4-8-19(28)9-5-16)24(18-6-10-20(29)11-7-18)36-25(26(31)33)23(32)17-12-14-30-15-13-17/h4-15,21-25,32H,2-3H2,1H3,(H,34,35)/t21?,22-,23-,24+,25+/m1/s1
InChIKeyWYRYTWGIQFLQAQ-PYIDMUEMSA-N
MW529.42 g/mol
LogP5.39
Rot. Bonds8

About 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid

2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 118622976) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID118622976
Molecular FormulaC27H26Cl2N2O5
Molecular Weight529.42 g/mol
Exact Mass528.12
IUPAC Name2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H]([C@H](O)c2ccncc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C27H26Cl2N2O5/c1-2-3-21(27(34)35)31-22(16-4-8-19(28)9-5-16)24(18-6-10-20(29)11-7-18)36-25(26(31)33)23(32)17-12-14-30-15-13-17/h4-15,21-25,32H,2-3H2,1H3,(H,34,35)/t21?,22-,23-,24+,25+/m1/s1
InChIKeyWYRYTWGIQFLQAQ-PYIDMUEMSA-N
XLogP5.39
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (CID 118622976) is 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H]([C@H](O)c2ccncc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is WYRYTWGIQFLQAQ-PYIDMUEMSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c1-2-3-21(27(34)35)31-22(16-4-8-19(28)9-5-16)24(18-6-10-20(29)11-7-18)36-25(26(31)33)23(32)17-12-14-30-15-13-17/h4-15,21-25,32H,2-3H2,1H3,(H,34,35)/t21?,22-,23-,24+,25+/m1/s1.
What are the key properties of 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 529.42 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(R)-hydroxy(pyridin-4-yl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 118622976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).