(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide

C25H36N4O5 — CID 89273430

About (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 89273430) has the molecular formula C25H36N4O5 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 89273430
• Molecular Formula: C25H36N4O5
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.27
• IUPAC Name: (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)c1ccccc1
• InChI: InChI=1S/C25H36N4O5/c1-17(2)22(28(4)23(32)14-26-16-31)13-18(3)25(34)29-12-8-11-21(29)24(33)27-20(15-30)19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-22,30H,8,11-12,14-15H2,1-4H3,(H,26,31)(H,27,33)/b18-13+/t20-,21+,22?/m1/s1
• InChIKey: SCSDSHNAWOFSKT-MEDFBXQBSA-N
• XLogP: 1.00
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide (CID 89273430) is (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide is C/C(=C\C(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)c1ccccc1.

What is the InChIKey of (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?

The InChIKey is SCSDSHNAWOFSKT-MEDFBXQBSA-N. The full InChI is InChI=1S/C25H36N4O5/c1-17(2)22(28(4)23(32)14-26-16-31)13-18(3)25(34)29-12-8-11-21(29)24(33)27-20(15-30)19-9-6-5-7-10-19/h5-7,9-10,13,16-17,20-22,30H,8,11-12,14-15H2,1-4H3,(H,26,31)(H,27,33)/b18-13+/t20-,21+,22?/m1/s1.

What are the key properties of (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 1.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89273430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).