methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate

C32H40N2O6 — CID 67241411

About methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate

methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate (PubChem CID 67241411) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
• PubChem CID: 67241411
• Molecular Formula: C32H40N2O6
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.29
• IUPAC Name: methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate
• SMILES: C=CCCOC(=O)N[C@H](C(=O)N1CC(OC)(c2cccc(-c3cccc(C=C)c3)c2)CC1C(=O)OC)C(C)(C)C
• InChI: InChI=1S/C32H40N2O6/c1-8-10-17-40-30(37)33-27(31(3,4)5)28(35)34-21-32(39-7,20-26(34)29(36)38-6)25-16-12-15-24(19-25)23-14-11-13-22(9-2)18-23/h8-9,11-16,18-19,26-27H,1-2,10,17,20-21H2,3-7H3,(H,33,37)/t26?,27-,32?/m1/s1
• InChIKey: DLPAZKXPCPDZPK-OYUWRPJOSA-N
• XLogP: 5.33
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate (CID 67241411) is methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate is C=CCCOC(=O)N[C@H](C(=O)N1CC(OC)(c2cccc(-c3cccc(C=C)c3)c2)CC1C(=O)OC)C(C)(C)C.

What is the InChIKey of methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?

The InChIKey is DLPAZKXPCPDZPK-OYUWRPJOSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-8-10-17-40-30(37)33-27(31(3,4)5)28(35)34-21-32(39-7,20-26(34)29(36)38-6)25-16-12-15-24(19-25)23-14-11-13-22(9-2)18-23/h8-9,11-16,18-19,26-27H,1-2,10,17,20-21H2,3-7H3,(H,33,37)/t26?,27-,32?/m1/s1.

What are the key properties of methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate?

methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2S)-2-(but-3-enoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[3-(3-ethenylphenyl)phenyl]-4-methoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67241411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).