ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C25H47N3O4 — CID 21031940

About ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031940) has the molecular formula C25H47N3O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 21031940
• Molecular Formula: C25H47N3O4
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.36
• IUPAC Name: ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)N(C)C)C(C)(C)C
• InChI: InChI=1S/C25H47N3O4/c1-13-25(14-2,27(10)11)23(31)26-20(24(7,8)9)21(29)28(12)19(17(4)5)16-18(6)22(30)32-15-3/h16-17,19-20H,13-15H2,1-12H3,(H,26,31)/b18-16+
• InChIKey: XINCLJBCZOBEGZ-FBMGVBCBSA-N
• XLogP: 3.63
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
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 ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031940) is ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC(=O)C(CC)(CC)N(C)C)C(C)(C)C.

What is the InChIKey of ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is XINCLJBCZOBEGZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H47N3O4/c1-13-25(14-2,27(10)11)23(31)26-20(24(7,8)9)21(29)28(12)19(17(4)5)16-18(6)22(30)32-15-3/h16-17,19-20H,13-15H2,1-12H3,(H,26,31)/b18-16+.

What are the key properties of ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 453.67 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[2-[[2-(dimethylamino)-2-ethylbutanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).