(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane

C81H96Cl6N4O14 — CID 159129438

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane
SMILESC.C=CC[C@@H]1O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC)C(=O)OCC)C1=O.CCC[C@H](C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.CCC[C@H](C(=O)OCC)N1C(=O)[C@H](CCC=O)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5.C26H29Cl2NO5.C26H29Cl2NO4.CH4/c1-2-4-23(28(34)35)32-25(19-6-10-21(29)11-7-19)26(20-8-12-22(30)13-9-20)37-24(27(32)33)5-3-14-31-15-17-36-18-16-31;1-3-6-21(26(32)33-4-2)29-23(17-8-12-19(27)13-9-17)24(18-10-14-20(28)15-11-18)34-22(25(29)31)7-5-16-30;1-4-7-21(26(31)32-6-3)29-23(17-9-13-19(27)14-10-17)24(18-11-15-20(28)16-12-18)33-22(8-5-2)25(29)30;/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35);8-16,21-24H,3-7H2,1-2H3;5,9-16,21-24H,2,4,6-8H2,1,3H3;1H4/t23-,24+,25?,26+;2*21-,22+,23-,24+;/m111./s1
InChIKeyKGRPZCJJFNZFJH-LLZJZMTFSA-N
MW1562.39 g/mol
LogP18.03
Rot. Bonds29

About (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane (PubChem CID 159129438) has the molecular formula C81H96Cl6N4O14 and a molecular weight of 1562.39 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane
PubChem CID159129438
Molecular FormulaC81H96Cl6N4O14
Molecular Weight1562.39 g/mol
Exact Mass1558.51
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane
SMILESC.C=CC[C@@H]1O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC)C(=O)OCC)C1=O.CCC[C@H](C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.CCC[C@H](C(=O)OCC)N1C(=O)[C@H](CCC=O)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5.C26H29Cl2NO5.C26H29Cl2NO4.CH4/c1-2-4-23(28(34)35)32-25(19-6-10-21(29)11-7-19)26(20-8-12-22(30)13-9-20)37-24(27(32)33)5-3-14-31-15-17-36-18-16-31;1-3-6-21(26(32)33-4-2)29-23(17-8-12-19(27)13-9-17)24(18-10-14-20(28)15-11-18)34-22(25(29)31)7-5-16-30;1-4-7-21(26(31)32-6-3)29-23(17-9-13-19(27)14-10-17)24(18-11-15-20(28)16-12-18)33-22(8-5-2)25(29)30;/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35);8-16,21-24H,3-7H2,1-2H3;5,9-16,21-24H,2,4,6-8H2,1,3H3;1H4/t23-,24+,25?,26+;2*21-,22+,23-,24+;/m111./s1
InChIKeyKGRPZCJJFNZFJH-LLZJZMTFSA-N
XLogP18.03
TPSA208.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.39
LogP ≤ 518.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane with MolForge

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Related Compounds

(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanamide
CID 90357944
(2S)-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-6-(2-morpholin-4-yl-2-oxoethyl)-5-oxomorpholin-4-yl]pentanoic acid
CID 90357858
ethyl 2-[(2S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(pyridin-4-ylmethyl)morpholin-4-yl]pentanoate
CID 146965949
ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
CID 90372155
(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-[(2S,5R,6S)-4-[(2R)-1-amino-1-oxopentan-2-yl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 118622826
(2R)-N'-acetyl-2-[(2S,3R,6S)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanehydrazide
CID 118622844
(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
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-cyanophenyl)methyl]-5-oxomorpholin-4-yl]pentanoic acid
CID 90358104
(5S,6R)-5,6-bis(4-chlorophenyl)-4-methyl-2-(2-morpholin-4-ylethyl)morpholin-3-one
CID 90371867
ethyl (2S)-2-[(3R,5R)-3-(3-chlorophenyl)-2-(4-chlorophenyl)-5-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-6-oxopiperidin-1-yl]butanoate
CID 58573316
[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
CID 137355606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane (CID 159129438) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane is C.C=CC[C@@H]1O[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N([C@H](CCC)C(=O)OCC)C1=O.CCC[C@H](C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)O[C@@H](c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.CCC[C@H](C(=O)OCC)N1C(=O)[C@H](CCC=O)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-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane?
The InChIKey is KGRPZCJJFNZFJH-LLZJZMTFSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5.C26H29Cl2NO5.C26H29Cl2NO4.CH4/c1-2-4-23(28(34)35)32-25(19-6-10-21(29)11-7-19)26(20-8-12-22(30)13-9-20)37-24(27(32)33)5-3-14-31-15-17-36-18-16-31;1-3-6-21(26(32)33-4-2)29-23(17-8-12-19(27)13-9-17)24(18-10-14-20(28)15-11-18)34-22(25(29)31)7-5-16-30;1-4-7-21(26(31)32-6-3)29-23(17-9-13-19(27)14-10-17)24(18-11-15-20(28)16-12-18)33-22(8-5-2)25(29)30;/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35);8-16,21-24H,3-7H2,1-2H3;5,9-16,21-24H,2,4,6-8H2,1,3H3;1H4/t23-,24+,25?,26+;2*21-,22+,23-,24+;/m111./s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane has a molecular weight of 1562.39 g/mol, XLogP of 18.03, 29 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-(3-oxopropyl)morpholin-4-yl]pentanoate;ethyl (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanoate;methane is sourced from PubChem (CID 159129438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).