2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

C33H37Cl2FN2O6S — CID 71543768

IUPAC2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC(C)[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H37Cl2FN2O6S/c1-20(2)27(19-37(45(42,43)33(3,4)5)26-12-7-6-11-25(26)36)38-30(21-13-15-23(34)16-14-21)31(22-9-8-10-24(35)17-22)44-28(32(38)41)18-29(39)40/h6-17,20,27-28,30-31H,18-19H2,1-5H3,(H,39,40)/t27-,28+,30-,31-/m1/s1
InChIKeyVZZUWEALNXRLSY-UVXOPOLESA-N
MW679.64 g/mol
LogP7.28
Rot. Bonds10

About 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid

2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (PubChem CID 71543768) has the molecular formula C33H37Cl2FN2O6S and a molecular weight of 679.64 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
PubChem CID71543768
Molecular FormulaC33H37Cl2FN2O6S
Molecular Weight679.64 g/mol
Exact Mass678.17
IUPAC Name2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid
SMILESCC(C)[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H37Cl2FN2O6S/c1-20(2)27(19-37(45(42,43)33(3,4)5)26-12-7-6-11-25(26)36)38-30(21-13-15-23(34)16-14-21)31(22-9-8-10-24(35)17-22)44-28(32(38)41)18-29(39)40/h6-17,20,27-28,30-31H,18-19H2,1-5H3,(H,39,40)/t27-,28+,30-,31-/m1/s1
InChIKeyVZZUWEALNXRLSY-UVXOPOLESA-N
XLogP7.28
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.64
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid (CID 71543768) is 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is CC(C)[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
The InChIKey is VZZUWEALNXRLSY-UVXOPOLESA-N. The full InChI is InChI=1S/C33H37Cl2FN2O6S/c1-20(2)27(19-37(45(42,43)33(3,4)5)26-12-7-6-11-25(26)36)38-30(21-13-15-23(34)16-14-21)31(22-9-8-10-24(35)17-22)44-28(32(38)41)18-29(39)40/h6-17,20,27-28,30-31H,18-19H2,1-5H3,(H,39,40)/t27-,28+,30-,31-/m1/s1.
What are the key properties of 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid?
2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 679.64 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-4-[(2S)-1-(N-tert-butylsulfonyl-2-fluoroanilino)-3-methylbutan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 71543768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).