(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane

C25H47N3O4 — CID 142814129

About (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane

(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane (PubChem CID 142814129) has the molecular formula C25H47N3O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane.

Molecular Properties

• Compound Name: (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
• PubChem CID: 142814129
• Molecular Formula: C25H47N3O4
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.36
• IUPAC Name: (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane
• SMILES: CCC.CCN(C/C=C(\C)C(=O)O)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C
• InChI: InChI=1S/C22H39N3O4.C3H8/c1-8-24(14-12-16(4)21(28)29)20(27)18(22(5,6)7)23-19(26)17-11-9-10-13-25(17)15(2)3;1-3-2/h12,15,17-18H,8-11,13-14H2,1-7H3,(H,23,26)(H,28,29);3H2,1-2H3/b16-12+
• InChIKey: NJHPWNWBHPXALX-CLNHMMGSSA-N
• XLogP: 4.08
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	4.08
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)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane?

The IUPAC name of (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane (CID 142814129) is (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane.

What is the SMILES notation for (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane?

The canonical SMILES for (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane is CCC.CCN(C/C=C(\C)C(=O)O)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C.

What is the InChIKey of (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane?

The InChIKey is NJHPWNWBHPXALX-CLNHMMGSSA-N. The full InChI is InChI=1S/C22H39N3O4.C3H8/c1-8-24(14-12-16(4)21(28)29)20(27)18(22(5,6)7)23-19(26)17-11-9-10-13-25(17)15(2)3;1-3-2/h12,15,17-18H,8-11,13-14H2,1-7H3,(H,23,26)(H,28,29);3H2,1-2H3/b16-12+;.

What are the key properties of (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane?

(E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane has a molecular weight of 453.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[3,3-dimethyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]-ethylamino]-2-methylbut-2-enoic acid;propane is sourced from PubChem (CID 142814129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).