2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate

C61H91N7O18Si — CID 24879637

About 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate

2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate (PubChem CID 24879637) has the molecular formula C61H91N7O18Si and a molecular weight of 1238.52 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
• PubChem CID: 24879637
• Molecular Formula: C61H91N7O18Si
• Molecular Weight: 1238.52 g/mol
• Exact Mass: 1237.62
• IUPAC Name: 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(O[C@H](C)[C@]3(/C=C/C(=O)OCC[Si](C)(C)C)CO3)cc2)NC1=O
• InChI: InChI=1S/C61H91N7O18Si/c1-16-35(4)47-54(75)67-50(41-22-24-42(25-23-41)85-39(8)61(33-83-61)27-26-45(70)81-28-29-87(13,14)15)57(78)68(12)44(30-40-20-18-17-19-21-40)53(74)65-48(37(6)69)55(76)63-43(32-82-46(71)31-62-59(80)86-60(9,10)11)58(79)84-38(7)49(56(77)64-47)66-52(73)36(5)51(72)34(2)3/h17-27,34-39,43-44,47-51,69,72H,16,28-33H2,1-15H3,(H,62,80)(H,63,76)(H,64,77)(H,65,74)(H,66,73)(H,67,75)/b27-26+/t35-,36+,37+,38+,39+,43-,44-,47+,48+,49-,50-,51+,61-/m0/s1
• InChIKey: WECNOMJGNIFOTQ-XSZASDKVSA-N
• XLogP: 2.92
• TPSA: 345.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?

The IUPAC name of 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate (CID 24879637) is 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate.

What is the SMILES notation for 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?

The canonical SMILES for 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](C)[C@H](O)C(C)C)[C@@H](C)OC(=O)[C@H](COC(=O)CNC(=O)OC(C)(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](c2ccc(O[C@H](C)[C@]3(/C=C/C(=O)OCC[Si](C)(C)C)CO3)cc2)NC1=O.

What is the InChIKey of 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?

The InChIKey is WECNOMJGNIFOTQ-XSZASDKVSA-N. The full InChI is InChI=1S/C61H91N7O18Si/c1-16-35(4)47-54(75)67-50(41-22-24-42(25-23-41)85-39(8)61(33-83-61)27-26-45(70)81-28-29-87(13,14)15)57(78)68(12)44(30-40-20-18-17-19-21-40)53(74)65-48(37(6)69)55(76)63-43(32-82-46(71)31-62-59(80)86-60(9,10)11)58(79)84-38(7)49(56(77)64-47)66-52(73)36(5)51(72)34(2)3/h17-27,34-39,43-44,47-51,69,72H,16,28-33H2,1-15H3,(H,62,80)(H,63,76)(H,64,77)(H,65,74)(H,66,73)(H,67,75)/b27-26+/t35-,36+,37+,38+,39+,43-,44-,47+,48+,49-,50-,51+,61-/m0/s1.

What are the key properties of 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate?

2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate has a molecular weight of 1238.52 g/mol, XLogP of 2.92, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (E)-3-[(2S)-2-[(1R)-1-[4-[(3S,6R,9S,12S,15R,18S,19R)-9-benzyl-15-[(2S)-butan-2-yl]-18-[[(2R,3R)-3-hydroxy-2,4-dimethylpentanoyl]amino]-6-[(1R)-1-hydroxyethyl]-10,19-dimethyl-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]phenoxy]ethyl]oxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 24879637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).