ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H47N3O4 — CID 90813268

About ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 90813268) has the molecular formula C26H47N3O4 and a molecular weight of 465.68 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• PubChem CID: 90813268
• Molecular Formula: C26H47N3O4
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.36
• IUPAC Name: ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
• SMILES: CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)CC)C(C)C
• InChI: InChI=1S/C26H47N3O4/c1-10-20(8)29-15-13-12-14-21(29)24(30)27-23(18(5)6)25(31)28(9)22(17(3)4)16-19(7)26(32)33-11-2/h16-18,20-23H,10-15H2,1-9H3,(H,27,30)/t20?,21-,22-,23+/m1/s1
• InChIKey: NOQNYPFTEYMHGB-UWBMWYGXSA-N
• XLogP: 3.77
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	3.77
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 (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 90813268) is ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)CC)C(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

The InChIKey is NOQNYPFTEYMHGB-UWBMWYGXSA-N. The full InChI is InChI=1S/C26H47N3O4/c1-10-20(8)29-15-13-12-14-21(29)24(30)27-23(18(5)6)25(31)28(9)22(17(3)4)16-19(7)26(32)33-11-2/h16-18,20-23H,10-15H2,1-9H3,(H,27,30)/t20?,21-,22-,23+/m1/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?

ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 465.68 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-2-[[(2R)-1-butan-2-ylpiperidine-2-carbonyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 90813268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).