1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid

C29H50N4O5 — CID 21031577

About 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 21031577) has the molecular formula C29H50N4O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid
• PubChem CID: 21031577
• Molecular Formula: C29H50N4O5
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.38
• IUPAC Name: 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid
• SMILES: C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC(C(=O)O)C1
• InChI: InChI=1S/C29H50N4O5/c1-18(2)24(16-21(7)27(35)32-14-11-12-22(17-32)29(37)38)31(8)28(36)25(19(3)4)30-26(34)23-13-9-10-15-33(23)20(5)6/h16,18-20,22-25H,9-15,17H2,1-8H3,(H,30,34)(H,37,38)/b21-16+
• InChIKey: SYAVWDXEIYKIFP-LTGZKZEYSA-N
• XLogP: 3.14
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid?

The IUPAC name of 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid (CID 21031577) is 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid?

The canonical SMILES for 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid is C/C(=C\C(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCCC(C(=O)O)C1.

What is the InChIKey of 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid?

The InChIKey is SYAVWDXEIYKIFP-LTGZKZEYSA-N. The full InChI is InChI=1S/C29H50N4O5/c1-18(2)24(16-21(7)27(35)32-14-11-12-22(17-32)29(37)38)31(8)28(36)25(19(3)4)30-26(34)23-13-9-10-15-33(23)20(5)6/h16,18-20,22-25H,9-15,17H2,1-8H3,(H,30,34)(H,37,38)/b21-16+.

What are the key properties of 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid?

1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 534.74 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2,5-dimethyl-4-[methyl-[3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21031577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).