benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate

C34H51N3O7Si — CID 162512544

About benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate

benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate (PubChem CID 162512544) has the molecular formula C34H51N3O7Si and a molecular weight of 641.88 g/mol. Its IUPAC name is benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate
• PubChem CID: 162512544
• Molecular Formula: C34H51N3O7Si
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.35
• IUPAC Name: benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](CN1CCN(C(=O)OCc2ccccc2)CC1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H51N3O7Si/c1-33(2,3)43-31(39)35-29(30(38)41-24-26-15-11-9-12-16-26)28(44-45(7,8)34(4,5)6)23-36-19-21-37(22-20-36)32(40)42-25-27-17-13-10-14-18-27/h9-18,28-29H,19-25H2,1-8H3,(H,35,39)/t28-,29-/m0/s1
• InChIKey: OBMHEIUFJIOSGZ-VMPREFPWSA-N
• XLogP: 5.97
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
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 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate (CID 162512544) is benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](CN1CCN(C(=O)OCc2ccccc2)CC1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate?

The InChIKey is OBMHEIUFJIOSGZ-VMPREFPWSA-N. The full InChI is InChI=1S/C34H51N3O7Si/c1-33(2,3)43-31(39)35-29(30(38)41-24-26-15-11-9-12-16-26)28(44-45(7,8)34(4,5)6)23-36-19-21-37(22-20-36)32(40)42-25-27-17-13-10-14-18-27/h9-18,28-29H,19-25H2,1-8H3,(H,35,39)/t28-,29-/m0/s1.

What are the key properties of benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate?

benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate has a molecular weight of 641.88 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate is sourced from PubChem (CID 162512544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).