methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate

C41H49N3O8Si — CID 174060190

About methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate (PubChem CID 174060190) has the molecular formula C41H49N3O8Si and a molecular weight of 739.94 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
• PubChem CID: 174060190
• Molecular Formula: C41H49N3O8Si
• Molecular Weight: 739.94 g/mol
• Exact Mass: 739.33
• IUPAC Name: methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
• SMILES: COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C41H49N3O8Si/c1-40(2,3)52-39(49)42-31-24-22-29(23-25-31)28-18-20-30(21-19-28)36(46)43-34(26-45)37(47)44-35(38(48)50-7)27-51-53(41(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-25,34-35,45H,26-27H2,1-7H3,(H,42,49)(H,43,46)(H,44,47)
• InChIKey: AQAPWZCRPQDGCS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 152.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate (CID 174060190) is methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate is COC(=O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(CO)NC(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate?

The InChIKey is AQAPWZCRPQDGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N3O8Si/c1-40(2,3)52-39(49)42-31-24-22-29(23-25-31)28-18-20-30(21-19-28)36(46)43-34(26-45)37(47)44-35(38(48)50-7)27-51-53(41(4,5)6,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-25,34-35,45H,26-27H2,1-7H3,(H,42,49)(H,43,46)(H,44,47).

What are the key properties of methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate?

methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate has a molecular weight of 739.94 g/mol, XLogP of 5.03, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 174060190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).