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

C29H26Cl2N2O4 — CID 90358104

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N2O4/c1-2-3-24(29(35)36)33-26(20-8-12-22(30)13-9-20)27(21-10-14-23(31)15-11-21)37-25(28(33)34)16-18-4-6-19(17-32)7-5-18/h4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-/m0/s1
InChIKeyAKVZPAVYTSBNGJ-ZAEYVGPMSA-N
MW537.44 g/mol
LogP6.37
Rot. Bonds8

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

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 90358104) has the molecular formula C29H26Cl2N2O4 and a molecular weight of 537.44 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID90358104
Molecular FormulaC29H26Cl2N2O4
Molecular Weight537.44 g/mol
Exact Mass536.13
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N2O4/c1-2-3-24(29(35)36)33-26(20-8-12-22(30)13-9-20)27(21-10-14-23(31)15-11-21)37-25(28(33)34)16-18-4-6-19(17-32)7-5-18/h4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-/m0/s1
InChIKeyAKVZPAVYTSBNGJ-ZAEYVGPMSA-N
XLogP6.37
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.44
LogP ≤ 56.37
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)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (CID 90358104) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is AKVZPAVYTSBNGJ-ZAEYVGPMSA-N. The full InChI is InChI=1S/C29H26Cl2N2O4/c1-2-3-24(29(35)36)33-26(20-8-12-22(30)13-9-20)27(21-10-14-23(31)15-11-21)37-25(28(33)34)16-18-4-6-19(17-32)7-5-18/h4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 537.44 g/mol, XLogP of 6.37, 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)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 90358104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).