(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

C29H42N4O6 — CID 123624985

About (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate

(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 123624985) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 123624985
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
• SMILES: CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OC(CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H42N4O6/c1-21(2)25(31(4)27(35)18-30-20-34)17-22(3)28(36)33-12-8-11-24(33)29(37)39-26(23-9-6-5-7-10-23)19-32-13-15-38-16-14-32/h5-7,9-10,17,20-21,24-26H,8,11-16,18-19H2,1-4H3,(H,30,34)/t24-,25+,26?/m0/s1
• InChIKey: XEJKCFIIUZCPEM-LHJLODMPSA-N
• XLogP: 1.77
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate (CID 123624985) is (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is CC(=C[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)OC(CN1CCOCC1)c1ccccc1.

What is the InChIKey of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is XEJKCFIIUZCPEM-LHJLODMPSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-21(2)25(31(4)27(35)18-30-20-34)17-22(3)28(36)33-12-8-11-24(33)29(37)39-26(23-9-6-5-7-10-23)19-32-13-15-38-16-14-32/h5-7,9-10,17,20-21,24-26H,8,11-16,18-19H2,1-4H3,(H,30,34)/t24-,25+,26?/m0/s1.

What are the key properties of (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate?

(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 1.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123624985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).