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

C31H32Cl2FN3O5S — CID 71543841

IUPAC2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(N)=O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2FN3O5S/c1-2-23(18-36(43(40,41)24-14-15-24)26-9-4-3-8-25(26)34)37-29(19-10-12-21(32)13-11-19)30(20-6-5-7-22(33)16-20)42-27(31(37)39)17-28(35)38/h3-13,16,23-24,27,29-30H,2,14-15,17-18H2,1H3,(H2,35,38)/t23-,27-,29+,30+/m0/s1
InChIKeyGAFDQKMNPQBRPA-SHFGQMDQSA-N
MW648.58 g/mol
LogP5.80
Rot. Bonds11

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide (PubChem CID 71543841) has the molecular formula C31H32Cl2FN3O5S and a molecular weight of 648.58 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide
PubChem CID71543841
Molecular FormulaC31H32Cl2FN3O5S
Molecular Weight648.58 g/mol
Exact Mass647.14
IUPAC Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide
SMILESCC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(N)=O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2FN3O5S/c1-2-23(18-36(43(40,41)24-14-15-24)26-9-4-3-8-25(26)34)37-29(19-10-12-21(32)13-11-19)30(20-6-5-7-22(33)16-20)42-27(31(37)39)17-28(35)38/h3-13,16,23-24,27,29-30H,2,14-15,17-18H2,1H3,(H2,35,38)/t23-,27-,29+,30+/m0/s1
InChIKeyGAFDQKMNPQBRPA-SHFGQMDQSA-N
XLogP5.80
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.80
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)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide (CID 71543841) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide is CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(N)=O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide?
The InChIKey is GAFDQKMNPQBRPA-SHFGQMDQSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O5S/c1-2-23(18-36(43(40,41)24-14-15-24)26-9-4-3-8-25(26)34)37-29(19-10-12-21(32)13-11-19)30(20-6-5-7-22(33)16-20)42-27(31(37)39)17-28(35)38/h3-13,16,23-24,27,29-30H,2,14-15,17-18H2,1H3,(H2,35,38)/t23-,27-,29+,30+/m0/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide?
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide has a molecular weight of 648.58 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 71543841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).