(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C26H47N3O4 — CID 154472829

About (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 154472829) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 154472829
• Molecular Formula: C26H47N3O4
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.36
• IUPAC Name: (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CCC(CC)N1CCCCC1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C26H47N3O4/c1-10-19(11-2)29-15-13-12-14-20(29)23(30)27-22(26(6,7)8)24(31)28(9)21(17(3)4)16-18(5)25(32)33/h16-17,19-22H,10-15H2,1-9H3,(H,27,30)(H,32,33)/b18-16+/t20?,21-,22?/m1/s1
• InChIKey: ILYSKWRJQOXDLS-CKVBUQMKSA-N
• XLogP: 4.07
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 154472829) is (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CCC(CC)N1CCCCC1C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C.

What is the InChIKey of (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is ILYSKWRJQOXDLS-CKVBUQMKSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-10-19(11-2)29-15-13-12-14-20(29)23(30)27-22(26(6,7)8)24(31)28(9)21(17(3)4)16-18(5)25(32)33/h16-17,19-22H,10-15H2,1-9H3,(H,27,30)(H,32,33)/b18-16+/t20?,21-,22?/m1/s1.

What are the key properties of (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 465.68 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[3,3-dimethyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 154472829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).