(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide

C22H40N4O4 — CID 88892464

About (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide (PubChem CID 88892464) has the molecular formula C22H40N4O4 and a molecular weight of 424.59 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide
• PubChem CID: 88892464
• Molecular Formula: C22H40N4O4
• Molecular Weight: 424.59 g/mol
• Exact Mass: 424.30
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide
• SMILES: CCC(CC)(NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N=O)C(C)C)C(C)(C)C
• InChI: InChI=1S/C22H40N4O4/c1-11-22(12-2,23-9)20(29)24-17(21(6,7)8)19(28)26(10)16(14(3)4)13-15(5)18(27)25-30/h13-14,16-17,23H,11-12H2,1-10H3,(H,24,29)/b15-13+/t16-,17-/m1/s1
• InChIKey: GKCXIXOUJGYGCM-IDGBWPAGSA-N
• XLogP: 3.02
• TPSA: 107.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.59
LogP ≤ 5	3.02
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 (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide (CID 88892464) is (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide is CCC(CC)(NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)N=O)C(C)C)C(C)(C)C.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide?

The InChIKey is GKCXIXOUJGYGCM-IDGBWPAGSA-N. The full InChI is InChI=1S/C22H40N4O4/c1-11-22(12-2,23-9)20(29)24-17(21(6,7)8)19(28)26(10)16(14(3)4)13-15(5)18(27)25-30/h13-14,16-17,23H,11-12H2,1-10H3,(H,24,29)/b15-13+/t16-,17-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide?

(E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide has a molecular weight of 424.59 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethyl-N-oxohex-2-enamide is sourced from PubChem (CID 88892464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).