(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one

C29H36Cl2N2O6S — CID 89490572

About (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one

(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one (PubChem CID 89490572) has the molecular formula C29H36Cl2N2O6S and a molecular weight of 611.59 g/mol. Its IUPAC name is (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one.

Molecular Properties

• Compound Name: (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one
• PubChem CID: 89490572
• Molecular Formula: C29H36Cl2N2O6S
• Molecular Weight: 611.59 g/mol
• Exact Mass: 610.17
• IUPAC Name: (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one
• SMILES: C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)N2CCOCC2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H36Cl2N2O6S/c1-19(18-40(36,37)29(2,3)4)33-26(20-8-10-22(30)11-9-20)27(21-6-5-7-23(31)16-21)39-24(28(33)35)17-25(34)32-12-14-38-15-13-32/h5-11,16,19,24,26-27H,12-15,17-18H2,1-4H3/t19-,24+,26+,27+/m0/s1
• InChIKey: MPWVFPNGPYJLNT-ISCKJPLLSA-N
• XLogP: 4.85
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one (CID 89490572) is (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one.

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

The canonical SMILES for (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one is C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)N2CCOCC2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is MPWVFPNGPYJLNT-ISCKJPLLSA-N. The full InChI is InChI=1S/C29H36Cl2N2O6S/c1-19(18-40(36,37)29(2,3)4)33-26(20-8-10-22(30)11-9-20)27(21-6-5-7-23(31)16-21)39-24(28(33)35)17-25(34)32-12-14-38-15-13-32/h5-11,16,19,24,26-27H,12-15,17-18H2,1-4H3/t19-,24+,26+,27+/m0/s1.

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

(2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one has a molecular weight of 611.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-4-[(2S)-1-tert-butylsulfonylpropan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)morpholin-3-one is sourced from PubChem (CID 89490572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).