ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate

C27H49N3O4 — CID 58650504

About ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate (PubChem CID 58650504) has the molecular formula C27H49N3O4 and a molecular weight of 479.71 g/mol. Its IUPAC name is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
• PubChem CID: 58650504
• Molecular Formula: C27H49N3O4
• Molecular Weight: 479.71 g/mol
• Exact Mass: 479.37
• IUPAC Name: ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate
• SMILES: CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(CC)CC)C(C)C
• InChI: InChI=1S/C27H49N3O4/c1-10-21(11-2)30-16-14-13-15-22(30)25(31)28-24(19(6)7)26(32)29(9)23(18(4)5)17-20(8)27(33)34-12-3/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/b20-17+/t22?,23-,24+/m1/s1
• InChIKey: GPMVFYAEMNIXHM-IAIXXHTCSA-N
• XLogP: 4.16
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.71
LogP ≤ 5	4.16
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,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate?

The IUPAC name of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate (CID 58650504) is ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate.

What is the SMILES notation for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate?

The canonical SMILES for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(CC)CC)C(C)C.

What is the InChIKey of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate?

The InChIKey is GPMVFYAEMNIXHM-IAIXXHTCSA-N. The full InChI is InChI=1S/C27H49N3O4/c1-10-21(11-2)30-16-14-13-15-22(30)25(31)28-24(19(6)7)26(32)29(9)23(18(4)5)17-20(8)27(33)34-12-3/h17-19,21-24H,10-16H2,1-9H3,(H,28,31)/b20-17+/t22?,23-,24+/m1/s1.

What are the key properties of ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate?

ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate has a molecular weight of 479.71 g/mol, XLogP of 4.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-pentan-3-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoate is sourced from PubChem (CID 58650504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).