(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide

C29H37N3O3Si — CID 58433630

About (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide (PubChem CID 58433630) has the molecular formula C29H37N3O3Si and a molecular weight of 503.72 g/mol. Its IUPAC name is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide
• PubChem CID: 58433630
• Molecular Formula: C29H37N3O3Si
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.26
• IUPAC Name: (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide
• 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)c(C)c1C
• InChI: InChI=1S/C29H37N3O3Si/c1-19-20(2)26(31-7)15-14-24(19)16-25(21(3)35-36(8,9)29(4,5)6)28(34)32-18-27(33)23-12-10-22(17-30)11-13-23/h10-15,21,25H,16,18H2,1-6,8-9H3,(H,32,34)/t21-,25+/m0/s1
• InChIKey: HVFUQRBOZGXLNZ-SQJMNOBHSA-N
• XLogP: 6.29
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide?

The IUPAC name of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide (CID 58433630) is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide.

What is the SMILES notation for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide?

The canonical SMILES for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide 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)c(C)c1C.

What is the InChIKey of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide?

The InChIKey is HVFUQRBOZGXLNZ-SQJMNOBHSA-N. The full InChI is InChI=1S/C29H37N3O3Si/c1-19-20(2)26(31-7)15-14-24(19)16-25(21(3)35-36(8,9)29(4,5)6)28(34)32-18-27(33)23-12-10-22(17-30)11-13-23/h10-15,21,25H,16,18H2,1-6,8-9H3,(H,32,34)/t21-,25+/m0/s1.

What are the key properties of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide?

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide has a molecular weight of 503.72 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide is sourced from PubChem (CID 58433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).