prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C34H38N4O4S — CID 11585201

About prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 11585201) has the molecular formula C34H38N4O4S and a molecular weight of 598.77 g/mol. Its IUPAC name is prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
• PubChem CID: 11585201
• Molecular Formula: C34H38N4O4S
• Molecular Weight: 598.77 g/mol
• Exact Mass: 598.26
• IUPAC Name: prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)/N=C(\N)N1CCC(O)CC1
• InChI: InChI=1S/C34H38N4O4S/c1-2-22-42-33(41)38-24-29(23-30(38)31(40)36-32(35)37-20-18-28(39)19-21-37)43-34(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,28-30,39H,1,18-24H2,(H2,35,36,40)/t29-,30-/m0/s1
• InChIKey: RGLRGMUSUJJJNG-KYJUHHDHSA-N
• XLogP: 4.78
• TPSA: 108.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.77
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The IUPAC name of prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 11585201) is prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

What is the SMILES notation for prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The canonical SMILES for prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1C(=O)/N=C(\N)N1CCC(O)CC1.

What is the InChIKey of prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

The InChIKey is RGLRGMUSUJJJNG-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H38N4O4S/c1-2-22-42-33(41)38-24-29(23-30(38)31(40)36-32(35)37-20-18-28(39)19-21-37)43-34(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h2-17,28-30,39H,1,18-24H2,(H2,35,36,40)/t29-,30-/m0/s1.

What are the key properties of prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?

prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 598.77 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,4S)-2-[[amino-(4-hydroxypiperidin-1-yl)methylidene]carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11585201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).