benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate

C33H47N3O7Si — CID 70878650

About benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate

benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate (PubChem CID 70878650) has the molecular formula C33H47N3O7Si and a molecular weight of 625.84 g/mol. Its IUPAC name is benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 70878650
• Molecular Formula: C33H47N3O7Si
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.32
• IUPAC Name: benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)ccn1
• InChI: InChI=1S/C33H47N3O7Si/c1-31(2,3)42-29(39)35(30(40)43-32(4,5)6)25-20-23(17-18-34-25)19-24-26(28(38)41-21-22-15-13-12-14-16-22)36(27(24)37)44(10,11)33(7,8)9/h12-18,20,24,26H,19,21H2,1-11H3/t24?,26-/m0/s1
• InChIKey: SMRZVUOBVYXKRK-JKGBFCRXSA-N
• XLogP: 6.88
• TPSA: 115.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate (CID 70878650) is benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(CC2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)ccn1.

What is the InChIKey of benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is SMRZVUOBVYXKRK-JKGBFCRXSA-N. The full InChI is InChI=1S/C33H47N3O7Si/c1-31(2,3)42-29(39)35(30(40)43-32(4,5)6)25-20-23(17-18-34-25)19-24-26(28(38)41-21-22-15-13-12-14-16-22)36(27(24)37)44(10,11)33(7,8)9/h12-18,20,24,26H,19,21H2,1-11H3/t24?,26-/m0/s1.

What are the key properties of benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?

benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 625.84 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70878650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).