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

C31H32Cl2N2O6S — CID 90341950

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid (PubChem CID 90341950) has the molecular formula C31H32Cl2N2O6S and a molecular weight of 631.58 g/mol. Its IUPAC name is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
• PubChem CID: 90341950
• Molecular Formula: C31H32Cl2N2O6S
• Molecular Weight: 631.58 g/mol
• Exact Mass: 630.14
• IUPAC Name: 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid
• SMILES: CC[C@@H](CNS(=O)(=O)C1(c2ccccc2)CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32Cl2N2O6S/c1-2-25(19-34-42(39,40)31(15-16-31)22-8-4-3-5-9-22)35-28(20-11-13-23(32)14-12-20)29(21-7-6-10-24(33)17-21)41-26(30(35)38)18-27(36)37/h3-14,17,25-26,28-29,34H,2,15-16,18-19H2,1H3,(H,36,37)/t25-,26+,28+,29+/m0/s1
• InChIKey: IDGYSQZKWSZWEN-WNOSTQBWSA-N
• XLogP: 5.87
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid (CID 90341950) is 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid is CC[C@@H](CNS(=O)(=O)C1(c2ccccc2)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-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid?

The InChIKey is IDGYSQZKWSZWEN-WNOSTQBWSA-N. The full InChI is InChI=1S/C31H32Cl2N2O6S/c1-2-25(19-34-42(39,40)31(15-16-31)22-8-4-3-5-9-22)35-28(20-11-13-23(32)14-12-20)29(21-7-6-10-24(33)17-21)41-26(30(35)38)18-27(36)37/h3-14,17,25-26,28-29,34H,2,15-16,18-19H2,1H3,(H,36,37)/t25-,26+,28+,29+/m0/s1.

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

2-[(2R,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid has a molecular weight of 631.58 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 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)-3-oxo-4-[(2S)-1-[(1-phenylcyclopropyl)sulfonylamino]butan-2-yl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 90341950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).