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

C32H32Cl2FN3O5S — CID 71543966

IUPAC2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide
SMILESNC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C32H32Cl2FN3O5S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)43-28(17-29(36)39)32(40)38(30)27(19-8-9-19)18-37(44(41,42)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H2,36,39)/t27-,28+,30-,31-/m1/s1
InChIKeyMKGKLWHAPGVFLA-UVXOPOLESA-N
MW660.60 g/mol
LogP5.80
Rot. Bonds11

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide (PubChem CID 71543966) has the molecular formula C32H32Cl2FN3O5S and a molecular weight of 660.60 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide
PubChem CID71543966
Molecular FormulaC32H32Cl2FN3O5S
Molecular Weight660.60 g/mol
Exact Mass659.14
IUPAC Name2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide
SMILESNC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
InChIInChI=1S/C32H32Cl2FN3O5S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)43-28(17-29(36)39)32(40)38(30)27(19-8-9-19)18-37(44(41,42)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H2,36,39)/t27-,28+,30-,31-/m1/s1
InChIKeyMKGKLWHAPGVFLA-UVXOPOLESA-N
XLogP5.80
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
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-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide (CID 71543966) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide is NC(=O)C[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.
What is the InChIKey of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide?
The InChIKey is MKGKLWHAPGVFLA-UVXOPOLESA-N. The full InChI is InChI=1S/C32H32Cl2FN3O5S/c33-22-12-10-20(11-13-22)30-31(21-4-3-5-23(34)16-21)43-28(17-29(36)39)32(40)38(30)27(19-8-9-19)18-37(44(41,42)24-14-15-24)26-7-2-1-6-25(26)35/h1-7,10-13,16,19,24,27-28,30-31H,8-9,14-15,17-18H2,(H2,36,39)/t27-,28+,30-,31-/m1/s1.
What are the key properties of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide?
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide has a molecular weight of 660.60 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-[(1S)-1-cyclopropyl-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 71543966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).