methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate

C30H31Cl2NO4S — CID 90342692

IUPACmethyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
SMILESCC[C@@H](CSCc1ccccc1)N1C(=O)C(CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2NO4S/c1-3-25(19-38-18-20-8-5-4-6-9-20)33-28(21-12-14-23(31)15-13-21)29(22-10-7-11-24(32)16-22)37-26(30(33)35)17-27(34)36-2/h4-16,25-26,28-29H,3,17-19H2,1-2H3/t25-,26?,28+,29+/m0/s1
InChIKeyJRGCAWFFWCQRBY-WUQYFIPWSA-N
MW572.55 g/mol
LogP7.28
Rot. Bonds10

About methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate

methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate (PubChem CID 90342692) has the molecular formula C30H31Cl2NO4S and a molecular weight of 572.55 g/mol. Its IUPAC name is methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
PubChem CID90342692
Molecular FormulaC30H31Cl2NO4S
Molecular Weight572.55 g/mol
Exact Mass571.14
IUPAC Namemethyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
SMILESCC[C@@H](CSCc1ccccc1)N1C(=O)C(CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C30H31Cl2NO4S/c1-3-25(19-38-18-20-8-5-4-6-9-20)33-28(21-12-14-23(31)15-13-21)29(22-10-7-11-24(32)16-22)37-26(30(33)35)17-27(34)36-2/h4-16,25-26,28-29H,3,17-19H2,1-2H3/t25-,26?,28+,29+/m0/s1
InChIKeyJRGCAWFFWCQRBY-WUQYFIPWSA-N
XLogP7.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.55
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(5R,6R)-4-(1-benzylsulfanylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate
CID 90342693
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-hydroxybutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730792
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-ethenylsulfonylbutan-2-yl)-3-oxomorpholin-2-yl]acetate
CID 123747226
methyl 2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(dimethylsulfamoyl)butan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 123161026
methyl 2-[(5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetate
CID 86730794
2-[6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[1-(2-chlorophenyl)sulfonylbutan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 78105638
methyl 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(2-methylpropyl)-3-oxomorpholin-2-yl]acetate
CID 86730762
2-[(2R,5R,6R)-4-[(2S)-1-[(2S)-butan-2-yl]sulfonylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490857
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2,2-dimethylpropylsulfonyl)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 89490796
[(2R,5R,6R)-4-(1-tert-butylsulfonylbutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]methylcarbamic acid
CID 90341970
(2S,5R,6R)-4-[(2S)-1-tert-butylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
CID 90347799
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate?
The IUPAC name of methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate (CID 90342692) is methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate is CC[C@@H](CSCc1ccccc1)N1C(=O)C(CC(=O)OC)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate?
The InChIKey is JRGCAWFFWCQRBY-WUQYFIPWSA-N. The full InChI is InChI=1S/C30H31Cl2NO4S/c1-3-25(19-38-18-20-8-5-4-6-9-20)33-28(21-12-14-23(31)15-13-21)29(22-10-7-11-24(32)16-22)37-26(30(33)35)17-27(34)36-2/h4-16,25-26,28-29H,3,17-19H2,1-2H3/t25-,26?,28+,29+/m0/s1.
What are the key properties of methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate?
methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate has a molecular weight of 572.55 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R,6R)-4-[(2S)-1-benzylsulfanylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 90342692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).