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

C28H34Cl2N2O5 — CID 86280699

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5/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/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/s1
InChIKeyNGKDSMRXYILHBJ-VGPBXHGJSA-N
MW549.50 g/mol
LogP5.37
Rot. Bonds10

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

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid (PubChem CID 86280699) has the molecular formula C28H34Cl2N2O5 and a molecular weight of 549.50 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.

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
PubChem CID86280699
Molecular FormulaC28H34Cl2N2O5
Molecular Weight549.50 g/mol
Exact Mass548.18
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N2O5/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/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/s1
InChIKeyNGKDSMRXYILHBJ-VGPBXHGJSA-N
XLogP5.37
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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?
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 (CID 86280699) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid.
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?
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 is CCCC(C(=O)O)N1C(=O)[C@H](CCCN2CCOCC2)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?
The InChIKey is NGKDSMRXYILHBJ-VGPBXHGJSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5/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/h6-13,23-26H,2-5,14-18H2,1H3,(H,34,35)/t23?,24-,25+,26-/m0/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?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(3-morpholin-4-ylpropyl)-5-oxomorpholin-4-yl]pentanoic acid has a molecular weight of 549.50 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 86280699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).