Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C₂₆H₄₇N₃O₄S — CID 162529878

About Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 162529878) has the molecular formula C₂₆H₄₇N₃O₄S and a molecular weight of 497.75 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 162529878
• Molecular Formula: C₂₆H₄₇N₃O₄S
• Molecular Weight: 497.75 g/mol
• Exact Mass: 497.33
• IUPAC Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C26H47N3O4S/c1-8-12-13-14-15-29(25(30)23(27)19(7)9-2)21(18(5)6)16-22(32-10-3)24-28-20(17-34-24)26(31)33-11-4/h17-19,21-23H,8-16,27H2,1-7H3/t19-,21+,22+,23-/m0/s1
• InChIKey: HPJZFIDWWQBWJG-IZBOUPIGSA-N
• XLogP: 5.59
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.75
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 162529878) is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)OCC)cs1)C(C)C.

What is the InChIKey of Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is HPJZFIDWWQBWJG-IZBOUPIGSA-N. The full InChI is InChI=1S/C26H47N3O4S/c1-8-12-13-14-15-29(25(30)23(27)19(7)9-2)21(18(5)6)16-22(32-10-3)24-28-20(17-34-24)26(31)33-11-4/h17-19,21-23H,8-16,27H2,1-7H3/t19-,21+,22+,23-/m0/s1.

What are the key properties of Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 497.75 g/mol, XLogP of 5.59, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162529878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162529878 — identifiers, structure, computed properties (public domain)

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