benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate

C40H55NO8Si — CID 59653341

About benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate

benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate (PubChem CID 59653341) has the molecular formula C40H55NO8Si and a molecular weight of 705.97 g/mol. Its IUPAC name is benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate.

Molecular Properties

• Compound Name: benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate
• PubChem CID: 59653341
• Molecular Formula: C40H55NO8Si
• Molecular Weight: 705.97 g/mol
• Exact Mass: 705.37
• IUPAC Name: benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate
• SMILES: C[C@H](OC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H55NO8Si/c1-29(47-37(43)34(41-38(44)48-39(2,3)4)28-45-26-31-21-15-11-16-22-31)35(49-50(8,9)40(5,6)7)33(25-30-19-13-10-14-20-30)36(42)46-27-32-23-17-12-18-24-32/h10-24,29,33-35H,25-28H2,1-9H3,(H,41,44)/t29-,33+,34?,35+/m0/s1
• InChIKey: QRWTXZKFELYOSH-CDXMDCTOSA-N
• XLogP: 8.02
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.97
LogP ≤ 5	8.02
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 (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate?

The IUPAC name of benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate (CID 59653341) is benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate.

What is the SMILES notation for benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate?

The canonical SMILES for benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate is C[C@H](OC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate?

The InChIKey is QRWTXZKFELYOSH-CDXMDCTOSA-N. The full InChI is InChI=1S/C40H55NO8Si/c1-29(47-37(43)34(41-38(44)48-39(2,3)4)28-45-26-31-21-15-11-16-22-31)35(49-50(8,9)40(5,6)7)33(25-30-19-13-10-14-20-30)36(42)46-27-32-23-17-12-18-24-32/h10-24,29,33-35H,25-28H2,1-9H3,(H,41,44)/t29-,33+,34?,35+/m0/s1.

What are the key properties of benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate?

benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate has a molecular weight of 705.97 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate is sourced from PubChem (CID 59653341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).