3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid

C32H34Cl2F2N2O4 — CID 167188255

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 167188255) has the molecular formula C32H34Cl2F2N2O4 and a molecular weight of 619.54 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 167188255
• Molecular Formula: C32H34Cl2F2N2O4
• Molecular Weight: 619.54 g/mol
• Exact Mass: 618.19
• IUPAC Name: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid
• SMILES: CO[C@@H](C(=O)NCC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F)c1ccccc1
• InChI: InChI=1S/C32H34Cl2F2N2O4/c1-31(2,3)16-24-32(21-14-13-19(33)15-23(21)35,17-37-29(39)28(42-4)18-9-6-5-7-10-18)25(27(38-24)30(40)41)20-11-8-12-22(34)26(20)36/h5-15,24-25,27-28,38H,16-17H2,1-4H3,(H,37,39)(H,40,41)/t24?,25?,27?,28-,32?/m1/s1
• InChIKey: QGBYTHBSDZLNHY-XQIDTTPZSA-N
• XLogP: 6.66
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid (CID 167188255) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid is CO[C@@H](C(=O)NCC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F)c1ccccc1.

What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QGBYTHBSDZLNHY-XQIDTTPZSA-N. The full InChI is InChI=1S/C32H34Cl2F2N2O4/c1-31(2,3)16-24-32(21-14-13-19(33)15-23(21)35,17-37-29(39)28(42-4)18-9-6-5-7-10-18)25(27(38-24)30(40)41)20-11-8-12-22(34)26(20)36/h5-15,24-25,27-28,38H,16-17H2,1-4H3,(H,37,39)(H,40,41)/t24?,25?,27?,28-,32?/m1/s1.

What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid?

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 619.54 g/mol, XLogP of 6.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-[[[(2R)-2-methoxy-2-phenylacetyl]amino]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167188255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).