benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate

C37H57NO8Si — CID 135013763

About benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate

benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate (PubChem CID 135013763) has the molecular formula C37H57NO8Si and a molecular weight of 671.95 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
• PubChem CID: 135013763
• Molecular Formula: C37H57NO8Si
• Molecular Weight: 671.95 g/mol
• Exact Mass: 671.39
• IUPAC Name: benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
• SMILES: CCCC[C@@H](C(=O)OCc1ccccc1)[C@H](COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H57NO8Si/c1-11-12-23-30(33(39)43-25-29-21-17-14-18-22-29)31(46-47(9,10)37(6,7)8)26-44-34(40)32(38-35(41)45-36(3,4)5)27(2)42-24-28-19-15-13-16-20-28/h13-22,27,30-32H,11-12,23-26H2,1-10H3,(H,38,41)/t27-,30-,31+,32+/m1/s1
• InChIKey: KKYWFVPGZNFSMG-WBRFVXMESA-N
• XLogP: 7.97
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.95
LogP ≤ 5	7.97
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 (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate?

The IUPAC name of benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate (CID 135013763) is benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate.

What is the SMILES notation for benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate?

The canonical SMILES for benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate is CCCC[C@@H](C(=O)OCc1ccccc1)[C@H](COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate?

The InChIKey is KKYWFVPGZNFSMG-WBRFVXMESA-N. The full InChI is InChI=1S/C37H57NO8Si/c1-11-12-23-30(33(39)43-25-29-21-17-14-18-22-29)31(46-47(9,10)37(6,7)8)26-44-34(40)32(38-35(41)45-36(3,4)5)27(2)42-24-28-19-15-13-16-20-28/h13-22,27,30-32H,11-12,23-26H2,1-10H3,(H,38,41)/t27-,30-,31+,32+/m1/s1.

What are the key properties of benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate?

benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate has a molecular weight of 671.95 g/mol, XLogP of 7.97, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate is sourced from PubChem (CID 135013763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).