1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine

C29H54N4O5 — CID 157167035

About 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine

1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine (PubChem CID 157167035) has the molecular formula C29H54N4O5 and a molecular weight of 538.77 g/mol. Its IUPAC name is 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
• PubChem CID: 157167035
• Molecular Formula: C29H54N4O5
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.41
• IUPAC Name: 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(C(=O)O)CC1.CC(C)N1CCCCC1.CCC
• InChI: InChI=1S/C18H29N3O5.C8H17N.C3H8/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(6-8-21)18(25)26;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)(H,25,26);8H,3-7H2,1-2H3;3H2,1-2H3/b13-9+;;/t15-;;/m1../s1
• InChIKey: ANAOWALPNPWRTQ-QWCBPPLGSA-N
• XLogP: 3.78
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.77
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine?

The IUPAC name of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine (CID 157167035) is 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine.

What is the SMILES notation for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine?

The canonical SMILES for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(C(=O)O)CC1.CC(C)N1CCCCC1.CCC.

What is the InChIKey of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine?

The InChIKey is ANAOWALPNPWRTQ-QWCBPPLGSA-N. The full InChI is InChI=1S/C18H29N3O5.C8H17N.C3H8/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(6-8-21)18(25)26;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)(H,25,26);8H,3-7H2,1-2H3;3H2,1-2H3/b13-9+;;/t15-;;/m1../s1.

What are the key properties of 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine?

1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine has a molecular weight of 538.77 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine is sourced from PubChem (CID 157167035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).