(3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid

C42H45N5O5 — CID 163410745

About (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 163410745) has the molecular formula C42H45N5O5 and a molecular weight of 699.85 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 163410745
• Molecular Formula: C42H45N5O5
• Molecular Weight: 699.85 g/mol
• Exact Mass: 699.34
• IUPAC Name: (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(C(=O)Nc2cccc(-c3cccc(/C=C/c4cc(C)c(CN5CC[C@@H](C(=O)O)C5)cc4C)c3C#N)c2C)ncc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C42H45N5O5/c1-26-18-32(23-46-15-13-31(22-46)42(50)51)27(2)17-30(26)12-11-29-7-5-9-36(37(29)20-43)35-8-6-10-38(28(35)3)45-41(49)39-19-40(52-4)33(21-44-39)24-47-16-14-34(48)25-47/h5-12,17-19,21,31,34,48H,13-16,22-25H2,1-4H3,(H,45,49)(H,50,51)/b12-11+/t31-,34-/m1/s1
• InChIKey: AAGVAOIUVPDIBB-AIWDKDGBSA-N
• XLogP: 6.45
• TPSA: 139.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.85
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 163410745) is (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3cccc(/C=C/c4cc(C)c(CN5CC[C@@H](C(=O)O)C5)cc4C)c3C#N)c2C)ncc1CN1CC[C@@H](O)C1.

What is the InChIKey of (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is AAGVAOIUVPDIBB-AIWDKDGBSA-N. The full InChI is InChI=1S/C42H45N5O5/c1-26-18-32(23-46-15-13-31(22-46)42(50)51)27(2)17-30(26)12-11-29-7-5-9-36(37(29)20-43)35-8-6-10-38(28(35)3)45-41(49)39-19-40(52-4)33(21-44-39)24-47-16-14-34(48)25-47/h5-12,17-19,21,31,34,48H,13-16,22-25H2,1-4H3,(H,45,49)(H,50,51)/b12-11+/t31-,34-/m1/s1.

What are the key properties of (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 699.85 g/mol, XLogP of 6.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]ethenyl]-2,5-dimethylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163410745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).