ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H49N3O4 — CID 21031941

About ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031941) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 21031941
• Molecular Formula: C26H49N3O4
• Molecular Weight: 467.70 g/mol
• Exact Mass: 467.37
• IUPAC Name: ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]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)NC(C)C)C(C)(C)C
• InChI: InChI=1S/C26H49N3O4/c1-13-26(14-2,28-18(6)7)24(32)27-21(25(9,10)11)22(30)29(12)20(17(4)5)16-19(8)23(31)33-15-3/h16-18,20-21,28H,13-15H2,1-12H3,(H,27,32)/b19-16+
• InChIKey: DEWDIUKIIGKBJR-KNTRCKAVSA-N
• XLogP: 4.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.70
LogP ≤ 5	4.07
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 ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031941) is ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

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

The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]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)NC(C)C)C(C)(C)C.

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

The InChIKey is DEWDIUKIIGKBJR-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-13-26(14-2,28-18(6)7)24(32)27-21(25(9,10)11)22(30)29(12)20(17(4)5)16-19(8)23(31)33-15-3/h16-18,20-21,28H,13-15H2,1-12H3,(H,27,32)/b19-16+.

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

ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 467.70 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).