ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

C29H49N3O6Si — CID 156677543

About ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (PubChem CID 156677543) has the molecular formula C29H49N3O6Si and a molecular weight of 563.81 g/mol. Its IUPAC name is ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• PubChem CID: 156677543
• Molecular Formula: C29H49N3O6Si
• Molecular Weight: 563.81 g/mol
• Exact Mass: 563.34
• IUPAC Name: ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• SMILES: CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO[Si](C)(C)C(C)(C)C)n1
• InChI: InChI=1S/C29H49N3O6Si/c1-10-29(11-2,27(34)36-12-3)31-25(33)23-13-14-24(32-16-22(17-32)35-7)26(30-23)37-18-20-15-21(20)19-38-39(8,9)28(4,5)6/h13-14,20-22H,10-12,15-19H2,1-9H3,(H,31,33)/t20-,21-/m1/s1
• InChIKey: JNIAYONGIWDWPU-NHCUHLMSSA-N
• XLogP: 4.80
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.81
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The IUPAC name of ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (CID 156677543) is ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

What is the SMILES notation for ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The canonical SMILES for ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OC[C@H]2C[C@@H]2CO[Si](C)(C)C(C)(C)C)n1.

What is the InChIKey of ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The InChIKey is JNIAYONGIWDWPU-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H49N3O6Si/c1-10-29(11-2,27(34)36-12-3)31-25(33)23-13-14-24(32-16-22(17-32)35-7)26(30-23)37-18-20-15-21(20)19-38-39(8,9)28(4,5)6/h13-14,20-22H,10-12,15-19H2,1-9H3,(H,31,33)/t20-,21-/m1/s1.

What are the key properties of ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate has a molecular weight of 563.81 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-[[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methoxy]-5-(3-methoxyazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 156677543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).