prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate

C36H35N3O6 — CID 11124883

About prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate

prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate (PubChem CID 11124883) has the molecular formula C36H35N3O6 and a molecular weight of 605.69 g/mol. Its IUPAC name is prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate
• PubChem CID: 11124883
• Molecular Formula: C36H35N3O6
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.25
• IUPAC Name: prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate
• SMILES: C=CCOC(=O)c1ccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)o1
• InChI: InChI=1S/C36H35N3O6/c1-3-19-44-36(42)32-18-17-30(45-32)24-43-23-29(22-37)38-34(40)31(21-26-12-10-11-25(2)20-26)39-35(41)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h3-18,20,29,31,33H,1,19,21,23-24H2,2H3,(H,38,40)(H,39,41)/t29-,31+/m1/s1
• InChIKey: WGFHJMYBBZYAIY-VEEOACQBSA-N
• XLogP: 5.02
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate?

The IUPAC name of prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate (CID 11124883) is prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate?

The canonical SMILES for prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate is C=CCOC(=O)c1ccc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)C(c2ccccc2)c2ccccc2)o1.

What is the InChIKey of prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate?

The InChIKey is WGFHJMYBBZYAIY-VEEOACQBSA-N. The full InChI is InChI=1S/C36H35N3O6/c1-3-19-44-36(42)32-18-17-30(45-32)24-43-23-29(22-37)38-34(40)31(21-26-12-10-11-25(2)20-26)39-35(41)33(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h3-18,20,29,31,33H,1,19,21,23-24H2,2H3,(H,38,40)(H,39,41)/t29-,31+/m1/s1.

What are the key properties of prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate?

prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate has a molecular weight of 605.69 g/mol, XLogP of 5.02, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-[[(2R)-2-cyano-2-[[(2S)-2-[(2,2-diphenylacetyl)amino]-3-(3-methylphenyl)propanoyl]amino]ethoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 11124883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).