(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C42H44F3N3O5 — CID 155308540

About (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 155308540) has the molecular formula C42H44F3N3O5 and a molecular weight of 727.82 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 155308540
• Molecular Formula: C42H44F3N3O5
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.32
• IUPAC Name: (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cc4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C42H44F3N3O5/c1-26-29(14-15-31-21-39(53-3)33(20-37(31)42(43,44)45)24-48-18-16-32(23-48)41(51)52)6-4-7-35(26)36-8-5-9-38(27(36)2)46-40(50)30-12-10-28(11-13-30)22-47-19-17-34(49)25-47/h4-15,20-21,32,34,49H,16-19,22-25H2,1-3H3,(H,46,50)(H,51,52)/b15-14+/t32-,34-/m1/s1
• InChIKey: DKXKGMMIUOQXBK-YONLJGMHSA-N
• XLogP: 7.89
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 155308540) is (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cc4)c3C)c2C)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is DKXKGMMIUOQXBK-YONLJGMHSA-N. The full InChI is InChI=1S/C42H44F3N3O5/c1-26-29(14-15-31-21-39(53-3)33(20-37(31)42(43,44)45)24-48-18-16-32(23-48)41(51)52)6-4-7-35(26)36-8-5-9-38(27(36)2)46-40(50)30-12-10-28(11-13-30)22-47-19-17-34(49)25-47/h4-15,20-21,32,34,49H,16-19,22-25H2,1-3H3,(H,46,50)(H,51,52)/b15-14+/t32-,34-/m1/s1.

What are the key properties of (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 727.82 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[(E)-2-[3-[3-[[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzoyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).