benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate

C57H64N2O10Si — CID 58868827

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate (PubChem CID 58868827) has the molecular formula C57H64N2O10Si and a molecular weight of 965.23 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate
• PubChem CID: 58868827
• Molecular Formula: C57H64N2O10Si
• Molecular Weight: 965.23 g/mol
• Exact Mass: 964.43
• IUPAC Name: benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cc(OCc2ccccc2)cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)c1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C57H64N2O10Si/c1-57(2,3)69-56(63)59-50(54(61)67-39-43-23-15-9-16-24-43)33-45-31-47(35-49(32-45)65-37-41-19-11-7-12-20-41)46-27-28-52(66-38-42-21-13-8-14-22-42)48(34-46)36-51(53(60)64-29-30-70(4,5)6)58-55(62)68-40-44-25-17-10-18-26-44/h7-28,31-32,34-35,50-51H,29-30,33,36-40H2,1-6H3,(H,58,62)(H,59,63)/t50-,51-/m0/s1
• InChIKey: RMSHBGIDKMHJRR-TZTPEXNXSA-N
• XLogP: 11.41
• TPSA: 147.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.23
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate?

The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate (CID 58868827) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate.

What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate?

The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(OCc2ccccc2)cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)c1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate?

The InChIKey is RMSHBGIDKMHJRR-TZTPEXNXSA-N. The full InChI is InChI=1S/C57H64N2O10Si/c1-57(2,3)69-56(63)59-50(54(61)67-39-43-23-15-9-16-24-43)33-45-31-47(35-49(32-45)65-37-41-19-11-7-12-20-41)46-27-28-52(66-38-42-21-13-8-14-22-42)48(34-46)36-51(53(60)64-29-30-70(4,5)6)58-55(62)68-40-44-25-17-10-18-26-44/h7-28,31-32,34-35,50-51H,29-30,33,36-40H2,1-6H3,(H,58,62)(H,59,63)/t50-,51-/m0/s1.

What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate?

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate has a molecular weight of 965.23 g/mol, XLogP of 11.41, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 58868827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).