2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

C79H99N5O15Si2 — CID 58892902

About 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate

2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 58892902) has the molecular formula C79H99N5O15Si2 and a molecular weight of 1414.85 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 58892902
• Molecular Formula: C79H99N5O15Si2
• Molecular Weight: 1414.85 g/mol
• Exact Mass: 1413.67
• IUPAC Name: 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CN(CC(=O)OCc1ccccc1)C(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1OCc1ccccc1)NC(=O)[C@H](C[C@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C79H99N5O15Si2/c1-78(2,3)98-77(91)82-66(48-65(99-101(11,12)79(4,5)6)49-80-75(89)96-54-59-34-24-16-25-35-59)72(86)81-67(73(87)84(7)50-71(85)95-53-58-32-22-15-23-33-58)46-63-44-61(38-40-69(63)93-51-56-28-18-13-19-29-56)62-39-41-70(94-52-57-30-20-14-21-31-57)64(45-62)47-68(74(88)92-42-43-100(8,9)10)83-76(90)97-55-60-36-26-17-27-37-60/h13-41,44-45,65-68H,42-43,46-55H2,1-12H3,(H,80,89)(H,81,86)(H,82,91)(H,83,90)/t65-,66+,67+,68+/m1/s1
• InChIKey: DQBJYZLKDFSZQN-JDQKSYPYSA-N
• XLogP: 14.06
• TPSA: 244.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.85
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 58892902) is 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is CN(CC(=O)OCc1ccccc1)C(=O)[C@H](Cc1cc(-c2ccc(OCc3ccccc3)c(C[C@H](NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1OCc1ccccc1)NC(=O)[C@H](C[C@H](CNC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is DQBJYZLKDFSZQN-JDQKSYPYSA-N. The full InChI is InChI=1S/C79H99N5O15Si2/c1-78(2,3)98-77(91)82-66(48-65(99-101(11,12)79(4,5)6)49-80-75(89)96-54-59-34-24-16-25-35-59)72(86)81-67(73(87)84(7)50-71(85)95-53-58-32-22-15-23-33-58)46-63-44-61(38-40-69(63)93-51-56-28-18-13-19-29-56)62-39-41-70(94-52-57-30-20-14-21-31-57)64(45-62)47-68(74(88)92-42-43-100(8,9)10)83-76(90)97-55-60-36-26-17-27-37-60/h13-41,44-45,65-68H,42-43,46-55H2,1-12H3,(H,80,89)(H,81,86)(H,82,91)(H,83,90)/t65-,66+,67+,68+/m1/s1.

What are the key properties of 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate?

2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1414.85 g/mol, XLogP of 14.06, 34 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 58892902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).