2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate

C32H31ClF2N4O6 — CID 67972230

About 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate

2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (PubChem CID 67972230) has the molecular formula C32H31ClF2N4O6 and a molecular weight of 641.07 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
• PubChem CID: 67972230
• Molecular Formula: C32H31ClF2N4O6
• Molecular Weight: 641.07 g/mol
• Exact Mass: 640.19
• IUPAC Name: 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate
• SMILES: O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)OCCN1CCOCC1)c1cc(-c2ccccc2F)no1
• InChI: InChI=1S/C32H31ClF2N4O6/c33-23-9-10-27(35)25(17-23)22-7-5-21(6-8-22)19-39(20-29(40)32(42)44-16-13-38-11-14-43-15-12-38)36-31(41)30-18-28(37-45-30)24-3-1-2-4-26(24)34/h1-10,17-18,29,40H,11-16,19-20H2,(H,36,41)/t29-/m1/s1
• InChIKey: DBTNLPGYCMKTPE-GDLZYMKVSA-N
• XLogP: 4.32
• TPSA: 117.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.07
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?

The IUPAC name of 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate (CID 67972230) is 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate.

What is the SMILES notation for 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?

The canonical SMILES for 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is O=C(NN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C[C@@H](O)C(=O)OCCN1CCOCC1)c1cc(-c2ccccc2F)no1.

What is the InChIKey of 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?

The InChIKey is DBTNLPGYCMKTPE-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H31ClF2N4O6/c33-23-9-10-27(35)25(17-23)22-7-5-21(6-8-22)19-39(20-29(40)32(42)44-16-13-38-11-14-43-15-12-38)36-31(41)30-18-28(37-45-30)24-3-1-2-4-26(24)34/h1-10,17-18,29,40H,11-16,19-20H2,(H,36,41)/t29-/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate?

2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate has a molecular weight of 641.07 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[3-(2-fluorophenyl)-1,2-oxazole-5-carbonyl]amino]amino]-2-hydroxypropanoate is sourced from PubChem (CID 67972230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).