ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate

C23H39N5O5S — CID 123476735

About ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate (PubChem CID 123476735) has the molecular formula C23H39N5O5S and a molecular weight of 497.66 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 123476735
• Molecular Formula: C23H39N5O5S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.27
• IUPAC Name: ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCCN(C(=O)[C@@H](N=[N+]=[N-])C(C)CC)[C@H](C[C@@H](OCOC)c1nc(C(=O)OCC)cs1)C(C)C
• InChI: InChI=1S/C23H39N5O5S/c1-8-11-28(22(29)20(26-27-24)16(6)9-2)18(15(4)5)12-19(33-14-31-7)21-25-17(13-34-21)23(30)32-10-3/h13,15-16,18-20H,8-12,14H2,1-7H3/t16?,18-,19-,20+/m1/s1
• InChIKey: OSFLKGOQMDSLLO-NLBBHCLQSA-N
• XLogP: 5.36
• TPSA: 126.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.36
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate (CID 123476735) is ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate is CCCN(C(=O)[C@@H](N=[N+]=[N-])C(C)CC)[C@H](C[C@@H](OCOC)c1nc(C(=O)OCC)cs1)C(C)C.

What is the InChIKey of ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is OSFLKGOQMDSLLO-NLBBHCLQSA-N. The full InChI is InChI=1S/C23H39N5O5S/c1-8-11-28(22(29)20(26-27-24)16(6)9-2)18(15(4)5)12-19(33-14-31-7)21-25-17(13-34-21)23(30)32-10-3/h13,15-16,18-20H,8-12,14H2,1-7H3/t16?,18-,19-,20+/m1/s1.

What are the key properties of ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(1R,3R)-3-[[(2S)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 497.66 g/mol, XLogP of 5.36, 16 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)-2-azido-3-methylpentanoyl]-propylamino]-1-(methoxymethoxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 123476735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).