(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one

C28H33Cl2NO5S — CID 154688513

About (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one

(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one (PubChem CID 154688513) has the molecular formula C28H33Cl2NO5S and a molecular weight of 566.55 g/mol. Its IUPAC name is (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one.

Molecular Properties

• Compound Name: (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one
• PubChem CID: 154688513
• Molecular Formula: C28H33Cl2NO5S
• Molecular Weight: 566.55 g/mol
• Exact Mass: 565.15
• IUPAC Name: (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one
• SMILES: CC(=O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O
• InChI: InChI=1S/C28H33Cl2NO5S/c1-17(32)14-24-27(33)31(23(18-8-9-18)16-37(34,35)28(2,3)4)25(19-10-12-21(29)13-11-19)26(36-24)20-6-5-7-22(30)15-20/h5-7,10-13,15,18,23-26H,8-9,14,16H2,1-4H3/t23-,24-,25-,26-/m1/s1
• InChIKey: YEKYFMWBVWWGJM-VEYUFSJPSA-N
• XLogP: 5.97
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.55
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one?

The IUPAC name of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one (CID 154688513) is (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one.

What is the SMILES notation for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one?

The canonical SMILES for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one is CC(=O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O.

What is the InChIKey of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one?

The InChIKey is YEKYFMWBVWWGJM-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H33Cl2NO5S/c1-17(32)14-24-27(33)31(23(18-8-9-18)16-37(34,35)28(2,3)4)25(19-10-12-21(29)13-11-19)26(36-24)20-6-5-7-22(30)15-20/h5-7,10-13,15,18,23-26H,8-9,14,16H2,1-4H3/t23-,24-,25-,26-/m1/s1.

What are the key properties of (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one?

(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one has a molecular weight of 566.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-oxopropyl)morpholin-3-one is sourced from PubChem (CID 154688513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).