ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

C29H49N5O5SSi — CID 156904089

About ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 156904089) has the molecular formula C29H49N5O5SSi and a molecular weight of 607.89 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-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-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 156904089
• Molecular Formula: C29H49N5O5SSi
• Molecular Weight: 607.89 g/mol
• Exact Mass: 607.32
• IUPAC Name: ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: C#CCCCON(C(=O)[C@@H](N=[N+]=[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/C29H49N5O5SSi/c1-12-15-16-17-38-34(27(35)25(32-33-30)21(6)13-2)23(20(4)5)18-24(39-41(10,11)29(7,8)9)26-31-22(19-40-26)28(36)37-14-3/h1,19-21,23-25H,13-18H2,2-11H3/t21-,23+,24+,25-/m0/s1
• InChIKey: RCNAICNDKCPCLA-QVQNZMNRSA-N
• XLogP: 7.70
• TPSA: 126.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.89
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-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-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 156904089) is ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-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-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-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-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is C#CCCCON(C(=O)[C@@H](N=[N+]=[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-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is RCNAICNDKCPCLA-QVQNZMNRSA-N. The full InChI is InChI=1S/C29H49N5O5SSi/c1-12-15-16-17-38-34(27(35)25(32-33-30)21(6)13-2)23(20(4)5)18-24(39-41(10,11)29(7,8)9)26-31-22(19-40-26)28(36)37-14-3/h1,19-21,23-25H,13-18H2,2-11H3/t21-,23+,24+,25-/m0/s1.

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

ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 607.89 g/mol, XLogP of 7.70, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-azido-3-methylpentanoyl]-pent-4-ynoxyamino]-1-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156904089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).