ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C27H50N2O4 — CID 159983853

About ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 159983853) has the molecular formula C27H50N2O4 and a molecular weight of 466.71 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 159983853
• Molecular Formula: C27H50N2O4
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.38
• IUPAC Name: ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(CC)(CC)CC(C)C
• InChI: InChI=1S/C27H50N2O4/c1-12-27(13-2,17-19(6)7)26(32)28-22(15-18(4)5)24(30)29(11)23(20(8)9)16-21(10)25(31)33-14-3/h16,18-20,22-23H,12-15,17H2,1-11H3,(H,28,32)/b21-16+/t22-,23?/m0/s1
• InChIKey: OGBTZIAMNJPRBY-AYURSBCYSA-N
• XLogP: 5.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
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 ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 159983853) is ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(CC)(CC)CC(C)C.

What is the InChIKey of ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is OGBTZIAMNJPRBY-AYURSBCYSA-N. The full InChI is InChI=1S/C27H50N2O4/c1-12-27(13-2,17-19(6)7)26(32)28-22(15-18(4)5)24(30)29(11)23(20(8)9)16-21(10)25(31)33-14-3/h16,18-20,22-23H,12-15,17H2,1-11H3,(H,28,32)/b21-16+/t22-,23?/m0/s1.

What are the key properties of ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 466.71 g/mol, XLogP of 5.36, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 159983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).