2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate

C32H54N2O7Si — CID 163674950

About 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate

2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate (PubChem CID 163674950) has the molecular formula C32H54N2O7Si and a molecular weight of 606.88 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate
• PubChem CID: 163674950
• Molecular Formula: C32H54N2O7Si
• Molecular Weight: 606.88 g/mol
• Exact Mass: 606.37
• IUPAC Name: 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCC(C)(C)C)CC(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C32H54N2O7Si/c1-32(2,3)19-13-11-17-26(23-28(35)40-21-22-42(5,6)7)29(36)34-27(30(37)39-4)18-12-14-20-33-31(38)41-24-25-15-9-8-10-16-25/h8-10,15-16,26-27H,11-14,17-24H2,1-7H3,(H,33,38)(H,34,36)/t26-,27+/m1/s1
• InChIKey: XSVAYLKGZYBFQJ-SXOMAYOGSA-N
• XLogP: 6.24
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.88
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate?

The IUPAC name of 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate (CID 163674950) is 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate.

What is the SMILES notation for 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate?

The canonical SMILES for 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@H](CCCCC(C)(C)C)CC(=O)OCC[Si](C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate?

The InChIKey is XSVAYLKGZYBFQJ-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H54N2O7Si/c1-32(2,3)19-13-11-17-26(23-28(35)40-21-22-42(5,6)7)29(36)34-27(30(37)39-4)18-12-14-20-33-31(38)41-24-25-15-9-8-10-16-25/h8-10,15-16,26-27H,11-14,17-24H2,1-7H3,(H,33,38)(H,34,36)/t26-,27+/m1/s1.

What are the key properties of 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate?

2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate has a molecular weight of 606.88 g/mol, XLogP of 6.24, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (3R)-3-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-8,8-dimethylnonanoate is sourced from PubChem (CID 163674950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).