(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid

C32H33Cl2FN2O6S — CID 71543905

IUPAC(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid
SMILESCC[C@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H]([C@H](C)C(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33Cl2FN2O6S/c1-3-24(18-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-28(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-29(31(37)38)19(2)32(39)40/h4-14,17,19,24-25,28-30H,3,15-16,18H2,1-2H3,(H,39,40)/t19-,24+,28+,29-,30+/m0/s1
InChIKeyIZEFEOYZJPKARW-MYWPZPLISA-N
MW663.60 g/mol
LogP6.64
Rot. Bonds11

About (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid

(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid (PubChem CID 71543905) has the molecular formula C32H33Cl2FN2O6S and a molecular weight of 663.60 g/mol. Its IUPAC name is (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid
PubChem CID71543905
Molecular FormulaC32H33Cl2FN2O6S
Molecular Weight663.60 g/mol
Exact Mass662.14
IUPAC Name(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid
SMILESCC[C@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H]([C@H](C)C(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H33Cl2FN2O6S/c1-3-24(18-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-28(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-29(31(37)38)19(2)32(39)40/h4-14,17,19,24-25,28-30H,3,15-16,18H2,1-2H3,(H,39,40)/t19-,24+,28+,29-,30+/m0/s1
InChIKeyIZEFEOYZJPKARW-MYWPZPLISA-N
XLogP6.64
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid (CID 71543905) is (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid is CC[C@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H]([C@H](C)C(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid?
The InChIKey is IZEFEOYZJPKARW-MYWPZPLISA-N. The full InChI is InChI=1S/C32H33Cl2FN2O6S/c1-3-24(18-36(44(41,42)25-15-16-25)27-10-5-4-9-26(27)35)37-28(20-11-13-22(33)14-12-20)30(21-7-6-8-23(34)17-21)43-29(31(37)38)19(2)32(39)40/h4-14,17,19,24-25,28-30H,3,15-16,18H2,1-2H3,(H,39,40)/t19-,24+,28+,29-,30+/m0/s1.
What are the key properties of (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid?
(2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid has a molecular weight of 663.60 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2R)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]propanoic acid is sourced from PubChem (CID 71543905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).