(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

C54H66Cl4N2O10S2 — CID 158925343

About (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

(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 (PubChem CID 158925343) has the molecular formula C54H66Cl4N2O10S2 and a molecular weight of 1109.07 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158925343
• Molecular Formula: C54H66Cl4N2O10S2
• Molecular Weight: 1109.07 g/mol
• Exact Mass: 1106.29
• IUPAC Name: (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
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CCO)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](CCO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/2C27H33Cl2NO5S/c2*1-27(2,3)36(33,34)16-22(17-7-8-17)30-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-31)26(30)32/h2*4-6,9-12,15,17,22-25,31H,7-8,13-14,16H2,1-3H3/t22-,23+,24-,25-;22-,23-,24-,25-/m11/s1
• InChIKey: JIJHUELQTAIIQX-SOWVIRNGSA-N
• XLogP: 10.76
• TPSA: 167.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.07
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@H](CCO)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](CCO)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (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?

The InChIKey is JIJHUELQTAIIQX-SOWVIRNGSA-N. The full InChI is InChI=1S/2C27H33Cl2NO5S/c2*1-27(2,3)36(33,34)16-22(17-7-8-17)30-24(18-9-11-20(28)12-10-18)25(19-5-4-6-21(29)15-19)35-23(13-14-31)26(30)32/h2*4-6,9-12,15,17,22-25,31H,7-8,13-14,16H2,1-3H3/t22-,23+,24-,25-;22-,23-,24-,25-/m11/s1.

What are the key properties of (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?

(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 has a molecular weight of 1109.07 g/mol, XLogP of 10.76, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158925343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).