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

C26H30Cl2N2O6S — CID 90342416

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (PubChem CID 90342416) has the molecular formula C26H30Cl2N2O6S and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• PubChem CID: 90342416
• Molecular Formula: C26H30Cl2N2O6S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.12
• IUPAC Name: 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H30Cl2N2O6S/c1-3-20(15-29-37(34,35)26(2)11-12-26)30-23(16-7-9-18(27)10-8-16)24(17-5-4-6-19(28)13-17)36-21(25(30)33)14-22(31)32/h4-10,13,20-21,23-24,29H,3,11-12,14-15H2,1-2H3,(H,31,32)/t20-,21-,23+,24+/m0/s1
• InChIKey: ULEDTQWVBNLABW-NEUULRRLSA-N
• XLogP: 4.73
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid (CID 90342416) is 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is CC[C@@H](CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is ULEDTQWVBNLABW-NEUULRRLSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6S/c1-3-20(15-29-37(34,35)26(2)11-12-26)30-23(16-7-9-18(27)10-8-16)24(17-5-4-6-19(28)13-17)36-21(25(30)33)14-22(31)32/h4-10,13,20-21,23-24,29H,3,11-12,14-15H2,1-2H3,(H,31,32)/t20-,21-,23+,24+/m0/s1.

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

2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid has a molecular weight of 569.51 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid is sourced from PubChem (CID 90342416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).