(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide

C29H29Cl2FN2O5S — CID 86281780

IUPAC(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide
SMILESCCCC(C(=O)NS(C)(=O)=O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2FN2O5S/c1-3-4-24(28(35)33-40(2,37)38)34-26(19-7-11-21(30)12-8-19)27(20-9-13-22(31)14-10-20)39-25(29(34)36)17-18-5-15-23(32)16-6-18/h5-16,24-27H,3-4,17H2,1-2H3,(H,33,35)/t24?,25-,26+,27-/m0/s1
InChIKeyUOSAUSMJYXDNQS-ZAEYVGPMSA-N
MW607.53 g/mol
LogP5.63
Rot. Bonds9

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

(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide (PubChem CID 86281780) has the molecular formula C29H29Cl2FN2O5S and a molecular weight of 607.53 g/mol. Its IUPAC name is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide
PubChem CID86281780
Molecular FormulaC29H29Cl2FN2O5S
Molecular Weight607.53 g/mol
Exact Mass606.12
IUPAC Name(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide
SMILESCCCC(C(=O)NS(C)(=O)=O)N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C29H29Cl2FN2O5S/c1-3-4-24(28(35)33-40(2,37)38)34-26(19-7-11-21(30)12-8-19)27(20-9-13-22(31)14-10-20)39-25(29(34)36)17-18-5-15-23(32)16-6-18/h5-16,24-27H,3-4,17H2,1-2H3,(H,33,35)/t24?,25-,26+,27-/m0/s1
InChIKeyUOSAUSMJYXDNQS-ZAEYVGPMSA-N
XLogP5.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
(2s,5r,6s)-2-Benzyl-5,6-Bis(4-Chlorophenyl)-4-Methylmorpholin-3-One
CID 71305071
US11407721, Example 28
CID 86281911
US11407721, Example 29
CID 86282047
US11407721, Example 30
CID 86282051
US11407721, Example 48
CID 86282600
US11407721, Example 47
CID 86282601
US11407721, Example 52
CID 86282740
US11407721, Example 53
CID 86282741
(2S,5R,6S)-5,6-Bis(4-chlorophenyl)-2-(4-fluorobenzyl)morpholin-3-one
CID 90372005
US11407721, Example 81
CID 90372001
US11407721, Example 31
CID 145748351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide?
The IUPAC name of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide (CID 86281780) is (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide.
What is the SMILES notation for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide?
The canonical SMILES for (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide is CCCC(C(=O)NS(C)(=O)=O)N1C(=O)[C@H](Cc2ccc(F)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-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide?
The InChIKey is UOSAUSMJYXDNQS-ZAEYVGPMSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O5S/c1-3-4-24(28(35)33-40(2,37)38)34-26(19-7-11-21(30)12-8-19)27(20-9-13-22(31)14-10-20)39-25(29(34)36)17-18-5-15-23(32)16-6-18/h5-16,24-27H,3-4,17H2,1-2H3,(H,33,35)/t24?,25-,26+,27-/m0/s1.
What are the key properties of (2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide?
(2R)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide has a molecular weight of 607.53 g/mol, XLogP of 5.63, 9 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-[(4-fluorophenyl)methyl]-5-oxomorpholin-4-yl]-N-methylsulfonylpentanamide is sourced from PubChem (CID 86281780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).