ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C30H53N3O4SSi — CID 156904111

About ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 156904111) has the molecular formula C30H53N3O4SSi and a molecular weight of 579.92 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 156904111
• Molecular Formula: C30H53N3O4SSi
• Molecular Weight: 579.92 g/mol
• Exact Mass: 579.35
• IUPAC Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: C#CCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C30H53N3O4SSi/c1-12-15-16-17-18-33(28(34)26(31)22(6)13-2)24(21(4)5)19-25(37-39(10,11)30(7,8)9)27-32-23(20-38-27)29(35)36-14-3/h1,20-22,24-26H,13-19,31H2,2-11H3/t22-,24+,25+,26-/m0/s1
• InChIKey: KDSGTDZFNFNHRB-CDCCBSOTSA-N
• XLogP: 6.80
• TPSA: 94.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.92
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 156904111) is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is C#CCCCCN(C(=O)[C@@H](N)[C@@H](C)CC)[C@H](C[C@@H](O[Si](C)(C)C(C)(C)C)c1nc(C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is KDSGTDZFNFNHRB-CDCCBSOTSA-N. The full InChI is InChI=1S/C30H53N3O4SSi/c1-12-15-16-17-18-33(28(34)26(31)22(6)13-2)24(21(4)5)19-25(37-39(10,11)30(7,8)9)27-32-23(20-38-27)29(35)36-14-3/h1,20-22,24-26H,13-19,31H2,2-11H3/t22-,24+,25+,26-/m0/s1.

What are the key properties of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 579.92 g/mol, XLogP of 6.80, 16 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]-hex-5-ynylamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156904111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).