tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H48N6O7Si — CID 166531311

About tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 166531311) has the molecular formula C31H48N6O7Si and a molecular weight of 644.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 166531311
• Molecular Formula: C31H48N6O7Si
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.34
• IUPAC Name: tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
• InChI: InChI=1S/C31H48N6O7Si/c1-18(2)22(35-27(39)44-28(3,4)5)26(38)36-25-19-13-14-21(37(19)34-17-33-25)31(16-32)24-23(42-30(9,10)43-24)20(41-31)15-40-45(11,12)29(6,7)8/h13-14,17-18,20,22-24H,15H2,1-12H3,(H,35,39)(H,33,34,36,38)/t20-,22+,23-,24-,31+/m1/s1
• InChIKey: OOXVTIGPXLRCHC-JIYMIVKMSA-N
• XLogP: 4.88
• TPSA: 158.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 166531311) is tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OOXVTIGPXLRCHC-JIYMIVKMSA-N. The full InChI is InChI=1S/C31H48N6O7Si/c1-18(2)22(35-27(39)44-28(3,4)5)26(38)36-25-19-13-14-21(37(19)34-17-33-25)31(16-32)24-23(42-30(9,10)43-24)20(41-31)15-40-45(11,12)29(6,7)8/h13-14,17-18,20,22-24H,15H2,1-12H3,(H,35,39)(H,33,34,36,38)/t20-,22+,23-,24-,31+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 644.85 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166531311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).