2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

C29H29Cl2FN2O6S — CID 90347747

About 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90347747) has the molecular formula C29H29Cl2FN2O6S and a molecular weight of 623.53 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90347747
• Molecular Formula: C29H29Cl2FN2O6S
• Molecular Weight: 623.53 g/mol
• Exact Mass: 622.11
• IUPAC Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29Cl2FN2O6S/c1-3-22(17-33(41(2,38)39)24-10-5-4-9-23(24)32)34-27(18-11-13-20(30)14-12-18)28(19-7-6-8-21(31)15-19)40-25(29(34)37)16-26(35)36/h4-15,22,25,27-28H,3,16-17H2,1-2H3,(H,35,36)/t22-,25+,27+,28+/m0/s1
• InChIKey: TVELMQBTPDLJJH-MNJVUJALSA-N
• XLogP: 5.86
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90347747) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

The InChIKey is TVELMQBTPDLJJH-MNJVUJALSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O6S/c1-3-22(17-33(41(2,38)39)24-10-5-4-9-23(24)32)34-27(18-11-13-20(30)14-12-18)28(19-7-6-8-21(31)15-19)40-25(29(34)37)16-26(35)36/h4-15,22,25,27-28H,3,16-17H2,1-2H3,(H,35,36)/t22-,25+,27+,28+/m0/s1.

What are the key properties of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid?

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 623.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-(2-fluoro-N-methylsulfonylanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90347747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).