ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate

C25H45N3O4 — CID 59234351

About ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate

ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate (PubChem CID 59234351) has the molecular formula C25H45N3O4 and a molecular weight of 451.65 g/mol. Its IUPAC name is ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate
• PubChem CID: 59234351
• Molecular Formula: C25H45N3O4
• Molecular Weight: 451.65 g/mol
• Exact Mass: 451.34
• IUPAC Name: ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/C(CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)CC)C(C)C
• InChI: InChI=1S/C25H45N3O4/c1-9-19(7)28-15-13-12-14-21(28)23(29)26-22(17(4)5)24(30)27(8)20(10-2)16-18(6)25(31)32-11-3/h16-17,19-22H,9-15H2,1-8H3,(H,26,29)/b18-16+/t19?,20?,21-,22+/m1/s1
• InChIKey: MGTVQBUVGUTXOA-CWNBAHGESA-N
• XLogP: 3.53
• 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	451.65
LogP ≤ 5	3.53
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-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate?

The IUPAC name of ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate (CID 59234351) is ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate.

What is the SMILES notation for ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate?

The canonical SMILES for ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate is CCOC(=O)/C(C)=C/C(CC)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)CC)C(C)C.

What is the InChIKey of ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate?

The InChIKey is MGTVQBUVGUTXOA-CWNBAHGESA-N. The full InChI is InChI=1S/C25H45N3O4/c1-9-19(7)28-15-13-12-14-21(28)23(29)26-22(17(4)5)24(30)27(8)20(10-2)16-18(6)25(31)32-11-3/h16-17,19-22H,9-15H2,1-8H3,(H,26,29)/b18-16+/t19?,20?,21-,22+/m1/s1.

What are the key properties of ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate?

ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate has a molecular weight of 451.65 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2-methylhex-2-enoate is sourced from PubChem (CID 59234351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).