2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

C41H66N4O9SSi — CID 123166637

About 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (PubChem CID 123166637) has the molecular formula C41H66N4O9SSi and a molecular weight of 819.15 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.

Molecular Properties

• Compound Name: 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
• PubChem CID: 123166637
• Molecular Formula: C41H66N4O9SSi
• Molecular Weight: 819.15 g/mol
• Exact Mass: 818.43
• IUPAC Name: 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
• SMILES: CC=C(NC(=O)c1ccnc(CNC(=O)OC(C)(C)C)c1)C(=O)N[C@H](C(=O)O[C@H](C=CCCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C)C(C)C
• InChI: InChI=1S/C41H66N4O9SSi/c1-11-13-14-15-16-20-35(47)55-24-18-17-19-32(27-34(46)52-23-25-56(8,9)10)53-39(50)36(29(3)4)45-38(49)33(12-2)44-37(48)30-21-22-42-31(26-30)28-43-40(51)54-41(5,6)7/h12,17,19,21-22,26,29,32,36H,11,13-16,18,20,23-25,27-28H2,1-10H3,(H,43,51)(H,44,48)(H,45,49)/t32-,36+/m1/s1
• InChIKey: PLMHLSFXVAULPV-KUFVUHJUSA-N
• XLogP: 7.63
• TPSA: 179.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.15
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?

The IUPAC name of 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (CID 123166637) is 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.

What is the SMILES notation for 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?

The canonical SMILES for 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is CC=C(NC(=O)c1ccnc(CNC(=O)OC(C)(C)C)c1)C(=O)N[C@H](C(=O)O[C@H](C=CCCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C)C(C)C.

What is the InChIKey of 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?

The InChIKey is PLMHLSFXVAULPV-KUFVUHJUSA-N. The full InChI is InChI=1S/C41H66N4O9SSi/c1-11-13-14-15-16-20-35(47)55-24-18-17-19-32(27-34(46)52-23-25-56(8,9)10)53-39(50)36(29(3)4)45-38(49)33(12-2)44-37(48)30-21-22-42-31(26-30)28-43-40(51)54-41(5,6)7/h12,17,19,21-22,26,29,32,36H,11,13-16,18,20,23-25,27-28H2,1-10H3,(H,43,51)(H,44,48)(H,45,49)/t32-,36+/m1/s1.

What are the key properties of 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?

2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate has a molecular weight of 819.15 g/mol, XLogP of 7.63, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is sourced from PubChem (CID 123166637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).