2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid

C31H30Cl2FN3O6S — CID 89490548

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 89490548) has the molecular formula C31H30Cl2FN3O6S and a molecular weight of 662.57 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 89490548
• Molecular Formula: C31H30Cl2FN3O6S
• Molecular Weight: 662.57 g/mol
• Exact Mass: 661.12
• IUPAC Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ncccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O
• InChI: InChI=1S/C31H30Cl2FN3O6S/c32-21-10-8-19(9-11-21)28-29(20-3-1-4-22(33)15-20)43-26(16-27(38)39)31(40)37(28)25(18-6-7-18)17-36(44(41,42)23-12-13-23)30-24(34)5-2-14-35-30/h1-5,8-11,14-15,18,23,25-26,28-29H,6-7,12-13,16-17H2,(H,38,39)/t25-,26-,28-,29-/m1/s1
• InChIKey: WVYYCVKTOJPGIP-BOXYVWFNSA-N
• XLogP: 5.79
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid (CID 89490548) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid is O=C(O)C[C@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ncccc2F)S(=O)(=O)C2CC2)C2CC2)C1=O.

What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is WVYYCVKTOJPGIP-BOXYVWFNSA-N. The full InChI is InChI=1S/C31H30Cl2FN3O6S/c32-21-10-8-19(9-11-21)28-29(20-3-1-4-22(33)15-20)43-26(16-27(38)39)31(40)37(28)25(18-6-7-18)17-36(44(41,42)23-12-13-23)30-24(34)5-2-14-35-30/h1-5,8-11,14-15,18,23,25-26,28-29H,6-7,12-13,16-17H2,(H,38,39)/t25-,26-,28-,29-/m1/s1.

What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 662.57 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1S)-1-cyclopropyl-2-[cyclopropylsulfonyl-(3-fluoro-2-pyridinyl)amino]ethyl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 89490548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).