(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine

C33H63N5O4 — CID 157073061

About (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (PubChem CID 157073061) has the molecular formula C33H63N5O4 and a molecular weight of 593.90 g/mol. Its IUPAC name is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• PubChem CID: 157073061
• Molecular Formula: C33H63N5O4
• Molecular Weight: 593.90 g/mol
• Exact Mass: 593.49
• IUPAC Name: (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)N(C)C(C)C.CC(C)C.CC(C)N1CCCCC1
• InChI: InChI=1S/C21H36N4O4.C8H17N.C4H10/c1-14(2)18(24(7)19(27)12-22-13-26)11-16(5)20(28)25-10-8-9-17(25)21(29)23(6)15(3)4;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h11,13-15,17-18H,8-10,12H2,1-7H3,(H,22,26);8H,3-7H2,1-2H3;4H,1-3H3/b16-11+;;/t17-,18+;;/m0../s1
• InChIKey: ACQQHUMMMOVRHB-PDEYJGFASA-N
• XLogP: 4.56
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.90
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
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,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The IUPAC name of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine (CID 157073061) is (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine.

What is the SMILES notation for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The canonical SMILES for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC[C@H]1C(=O)N(C)C(C)C.CC(C)C.CC(C)N1CCCCC1.

What is the InChIKey of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

The InChIKey is ACQQHUMMMOVRHB-PDEYJGFASA-N. The full InChI is InChI=1S/C21H36N4O4.C8H17N.C4H10/c1-14(2)18(24(7)19(27)12-22-13-26)11-16(5)20(28)25-10-8-9-17(25)21(29)23(6)15(3)4;1-8(2)9-6-4-3-5-7-9;1-4(2)3/h11,13-15,17-18H,8-10,12H2,1-7H3,(H,22,26);8H,3-7H2,1-2H3;4H,1-3H3/b16-11+;;/t17-,18+;;/m0../s1.

What are the key properties of (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine?

(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine has a molecular weight of 593.90 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine is sourced from PubChem (CID 157073061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).