but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H38N2O5 — CID 89079024

About but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89079024) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89079024
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc(-c3ccccc3C=C)cc2)C[C@H]1C=O)C(C)(C)C
• InChI: InChI=1S/C31H38N2O5/c1-7-9-18-38-29(36)32-27(30(3,4)5)28(35)33-21-31(37-6,19-25(33)20-34)24-16-14-23(15-17-24)26-13-11-10-12-22(26)8-2/h7-8,10-17,20,25,27H,1-2,9,18-19,21H2,3-6H3,(H,32,36)/t25-,27+,31-/m0/s1
• InChIKey: JUCQCBXZCGZKEL-BVPGVAIFSA-N
• XLogP: 5.36
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89079024) is but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCCOC(=O)N[C@H](C(=O)N1C[C@](OC)(c2ccc(-c3ccccc3C=C)cc2)C[C@H]1C=O)C(C)(C)C.

What is the InChIKey of but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JUCQCBXZCGZKEL-BVPGVAIFSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-7-9-18-38-29(36)32-27(30(3,4)5)28(35)33-21-31(37-6,19-25(33)20-34)24-16-14-23(15-17-24)26-13-11-10-12-22(26)8-2/h7-8,10-17,20,25,27H,1-2,9,18-19,21H2,3-6H3,(H,32,36)/t25-,27+,31-/m0/s1.

What are the key properties of but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 518.65 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(2S)-1-[(2S,4R)-4-[4-(2-ethenylphenyl)phenyl]-2-formyl-4-methoxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89079024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).