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

C29H25Cl2FN2O4 — CID 86282603

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2C#N)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H25Cl2FN2O4/c1-2-3-24(29(36)37)34-26(17-4-9-21(30)10-5-17)27(18-6-11-22(31)12-7-18)38-25(28(34)35)15-19-8-13-23(32)14-20(19)16-33/h4-14,24-27H,2-3,15H2,1H3,(H,36,37)/t24?,25-,26+,27-/m0/s1
InChIKeyLBKMRYPTFPFDCU-ZAEYVGPMSA-N
MW555.43 g/mol
LogP6.51
Rot. Bonds8

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

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 86282603) has the molecular formula C29H25Cl2FN2O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
PubChem CID86282603
Molecular FormulaC29H25Cl2FN2O4
Molecular Weight555.43 g/mol
Exact Mass554.12
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2C#N)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H25Cl2FN2O4/c1-2-3-24(29(36)37)34-26(17-4-9-21(30)10-5-17)27(18-6-11-22(31)12-7-18)38-25(28(34)35)15-19-8-13-23(32)14-20(19)16-33/h4-14,24-27H,2-3,15H2,1H3,(H,36,37)/t24?,25-,26+,27-/m0/s1
InChIKeyLBKMRYPTFPFDCU-ZAEYVGPMSA-N
XLogP6.51
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.43
LogP ≤ 56.51
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-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid (CID 86282603) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(F)cc2C#N)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-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
The InChIKey is LBKMRYPTFPFDCU-ZAEYVGPMSA-N. The full InChI is InChI=1S/C29H25Cl2FN2O4/c1-2-3-24(29(36)37)34-26(17-4-9-21(30)10-5-17)27(18-6-11-22(31)12-7-18)38-25(28(34)35)15-19-8-13-23(32)14-20(19)16-33/h4-14,24-27H,2-3,15H2,1H3,(H,36,37)/t24?,25-,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 555.43 g/mol, XLogP of 6.51, 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-[(2-cyano-4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid is sourced from PubChem (CID 86282603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).