(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile

C55H67N7O5Si2 — CID 157140739

About (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile (PubChem CID 157140739) has the molecular formula C55H67N7O5Si2 and a molecular weight of 962.36 g/mol. Its IUPAC name is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
• PubChem CID: 157140739
• Molecular Formula: C55H67N7O5Si2
• Molecular Weight: 962.36 g/mol
• Exact Mass: 961.47
• IUPAC Name: (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C
• InChI: InChI=1S/C28H35N3O3Si.C27H32N4O2Si/c1-19-15-22(11-14-25(19)30-6)16-24(20(2)34-35(7,8)28(3,4)5)27(33)31-18-26(32)23-12-9-21(17-29)10-13-23;1-18-15-21(11-14-24(18)29-6)16-23(19(2)33-34(7,8)27(3,4)5)26-31-30-25(32-26)22-12-9-20(17-28)10-13-22/h9-15,20,24H,16,18H2,1-5,7-8H3,(H,31,33);9-15,19,23H,16H2,1-5,7-8H3/t20-,24-;19-,23-/m11/s1
• InChIKey: AKDRFINJJXFRCR-RTULMYKFSA-N
• XLogP: 13.19
• TPSA: 159.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.36
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile (CID 157140739) is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile.

What is the SMILES notation for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The canonical SMILES for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile is [C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C.[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1C.

What is the InChIKey of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?

The InChIKey is AKDRFINJJXFRCR-RTULMYKFSA-N. The full InChI is InChI=1S/C28H35N3O3Si.C27H32N4O2Si/c1-19-15-22(11-14-25(19)30-6)16-24(20(2)34-35(7,8)28(3,4)5)27(33)31-18-26(32)23-12-9-21(17-29)10-13-23;1-18-15-21(11-14-24(18)29-6)16-23(19(2)33-34(7,8)27(3,4)5)26-31-30-25(32-26)22-12-9-20(17-28)10-13-22/h9-15,20,24H,16,18H2,1-5,7-8H3,(H,31,33);9-15,19,23H,16H2,1-5,7-8H3/t20-,24-;19-,23-/m11/s1.

What are the key properties of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile?

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile has a molecular weight of 962.36 g/mol, XLogP of 13.19, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile is sourced from PubChem (CID 157140739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).