(2S)-2-[(2R,3S,6R)-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

C58H52Cl4N4O8 — CID 162217890

IUPAC(2S)-2-[(2R,3S,6R)-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
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.CCC[C@@H](C(=O)O)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C29H26Cl2N2O4/c2*1-2-3-24(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/h2*4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-;24-,25+,26-,27+/m00/s1
InChIKeyZTSIQLMRJRSKDO-SWTOSMMZSA-N
MW1074.89 g/mol
LogP12.74
Rot. Bonds16

About (2S)-2-[(2R,3S,6R)-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

(2S)-2-[(2R,3S,6R)-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 162217890) has the molecular formula C58H52Cl4N4O8 and a molecular weight of 1074.89 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,6R)-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.

Molecular Properties

Compound Name(2S)-2-[(2R,3S,6R)-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 CID162217890
Molecular FormulaC58H52Cl4N4O8
Molecular Weight1074.89 g/mol
Exact Mass1072.25
IUPAC Name(2S)-2-[(2R,3S,6R)-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
SMILESCCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.CCC[C@@H](C(=O)O)N1C(=O)[C@@H](Cc2ccc(C#N)cc2)O[C@H](c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C29H26Cl2N2O4/c2*1-2-3-24(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/h2*4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-;24-,25+,26-,27+/m00/s1
InChIKeyZTSIQLMRJRSKDO-SWTOSMMZSA-N
XLogP12.74
TPSA181.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.89
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2R,3S,6R)-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 with MolForge

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Related Compounds

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(2S)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid;(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 158321679
2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetic acid
CID 118622900
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606
ethyl (2R)-2-[(2R,3S,6R)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 118633811
ethyl 2-[2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]-2-cyclopropylacetate
CID 123425120
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(3-fluoro-4-iodophenyl)methyl]-5-oxomorpholin-4-yl]pentanamide
CID 90372044
2-[(6R)-2,3-bis(4-methylphenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoic acid
CID 163942971
ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 118632013
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
2-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 118622826
methyl 1-[(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]pentanoyl]azetidine-3-carboxylate
CID 118622935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3S,6R)-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?
The IUPAC name of (2S)-2-[(2R,3S,6R)-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 (CID 162217890) is (2S)-2-[(2R,3S,6R)-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.
What is the SMILES notation for (2S)-2-[(2R,3S,6R)-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?
The canonical SMILES for (2S)-2-[(2R,3S,6R)-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 is CCCC(C(=O)O)N1C(=O)[C@H](Cc2ccc(C#N)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.CCC[C@@H](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 (2S)-2-[(2R,3S,6R)-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?
The InChIKey is ZTSIQLMRJRSKDO-SWTOSMMZSA-N. The full InChI is InChI=1S/2C29H26Cl2N2O4/c2*1-2-3-24(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/h2*4-15,24-27H,2-3,16H2,1H3,(H,35,36)/t24?,25-,26+,27-;24-,25+,26-,27+/m00/s1.
What are the key properties of (2S)-2-[(2R,3S,6R)-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?
(2S)-2-[(2R,3S,6R)-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 1074.89 g/mol, XLogP of 12.74, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3S,6R)-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 is sourced from PubChem (CID 162217890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).