2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane

C67H76Cl4N4O10S2 — CID 157324945

IUPAC2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane
SMILESC.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C33H36Cl2N2O5S.CH4/c2*1-33(2,3)43(40,41)20-27(21-12-13-21)37-30(22-14-16-24(34)17-15-22)31(23-8-7-9-25(35)18-23)42-28(32(37)39)19-29(38)36-26-10-5-4-6-11-26;/h2*4-11,14-18,21,27-28,30-31H,12-13,19-20H2,1-3H3,(H,36,38);1H4/t27-,28+,30-,31-;27-,28-,30-,31-;/m11./s1
InChIKeyBEPLMICSIINXEX-XMHHVZRQSA-N
MW1303.31 g/mol
LogP14.68
Rot. Bonds18

About 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane (PubChem CID 157324945) has the molecular formula C67H76Cl4N4O10S2 and a molecular weight of 1303.31 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane.

Molecular Properties

Compound Name2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane
PubChem CID157324945
Molecular FormulaC67H76Cl4N4O10S2
Molecular Weight1303.31 g/mol
Exact Mass1300.38
IUPAC Name2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane
SMILESC.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/2C33H36Cl2N2O5S.CH4/c2*1-33(2,3)43(40,41)20-27(21-12-13-21)37-30(22-14-16-24(34)17-15-22)31(23-8-7-9-25(35)18-23)42-28(32(37)39)19-29(38)36-26-10-5-4-6-11-26;/h2*4-11,14-18,21,27-28,30-31H,12-13,19-20H2,1-3H3,(H,36,38);1H4/t27-,28+,30-,31-;27-,28-,30-,31-;/m11./s1
InChIKeyBEPLMICSIINXEX-XMHHVZRQSA-N
XLogP14.68
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001303.31
LogP ≤ 514.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane with MolForge

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Related Compounds

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide
CID 89490627
2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544420
(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one
CID 154688513
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclobutylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 71544026
(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 89491005
(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one;(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-hydroxyethyl)morpholin-3-one
CID 158925343
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetonitrile
CID 89478416
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490608
4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(1-methylimidazol-2-yl)methyl]morpholin-3-one
CID 123731286
2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropyl-4,4-dimethylpentyl]-3-oxomorpholin-2-yl]acetic acid
CID 163661108
(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]morpholin-3-one
CID 89491026
2-[(2S,5R,6R)-4-[(2S)-1-tert-butylsulfonyl-4,4,4-trifluorobutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
CID 89490573

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane?
The IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane (CID 157324945) is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane.
What is the SMILES notation for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane?
The canonical SMILES for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane is C.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane?
The InChIKey is BEPLMICSIINXEX-XMHHVZRQSA-N. The full InChI is InChI=1S/2C33H36Cl2N2O5S.CH4/c2*1-33(2,3)43(40,41)20-27(21-12-13-21)37-30(22-14-16-24(34)17-15-22)31(23-8-7-9-25(35)18-23)42-28(32(37)39)19-29(38)36-26-10-5-4-6-11-26;/h2*4-11,14-18,21,27-28,30-31H,12-13,19-20H2,1-3H3,(H,36,38);1H4/t27-,28+,30-,31-;27-,28-,30-,31-;/m11./s1.
What are the key properties of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane?
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane has a molecular weight of 1303.31 g/mol, XLogP of 14.68, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;2-[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-phenylacetamide;methane is sourced from PubChem (CID 157324945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).