2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

C38H62N4O9S2Si — CID 123173495

IUPAC2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESCC=C(NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](C=CCCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H62N4O9S2Si/c1-10-13-14-15-16-20-33(44)52-22-18-17-19-27(24-32(43)49-21-23-54(7,8)9)50-36(47)29(12-3)42-34(45)28(11-2)41-35(46)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6/h11,17,19,26-27,29H,10,12-16,18,20-25H2,1-9H3,(H,39,48)(H,41,46)(H,42,45)/t27-,29+/m1/s1
InChIKeyMGAKMMBHPFMFMQ-PXJZQJOASA-N
MW811.15 g/mol
LogP7.45
Rot. Bonds24

About 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (PubChem CID 123173495) has the molecular formula C38H62N4O9S2Si and a molecular weight of 811.15 g/mol. Its IUPAC name is 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
PubChem CID123173495
Molecular FormulaC38H62N4O9S2Si
Molecular Weight811.15 g/mol
Exact Mass810.37
IUPAC Name2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESCC=C(NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](C=CCCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C38H62N4O9S2Si/c1-10-13-14-15-16-20-33(44)52-22-18-17-19-27(24-32(43)49-21-23-54(7,8)9)50-36(47)29(12-3)42-34(45)28(11-2)41-35(46)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6/h11,17,19,26-27,29H,10,12-16,18,20-25H2,1-9H3,(H,39,48)(H,41,46)(H,42,45)/t27-,29+/m1/s1
InChIKeyMGAKMMBHPFMFMQ-PXJZQJOASA-N
XLogP7.45
TPSA179.09 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.15
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (CID 123173495) is 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is CC=C(NC(=O)c1csc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](C=CCCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The InChIKey is MGAKMMBHPFMFMQ-PXJZQJOASA-N. The full InChI is InChI=1S/C38H62N4O9S2Si/c1-10-13-14-15-16-20-33(44)52-22-18-17-19-27(24-32(43)49-21-23-54(7,8)9)50-36(47)29(12-3)42-34(45)28(11-2)41-35(46)30-26-53-31(40-30)25-39-37(48)51-38(4,5)6/h11,17,19,26-27,29H,10,12-16,18,20-25H2,1-9H3,(H,39,48)(H,41,46)(H,42,45)/t27-,29+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate has a molecular weight of 811.15 g/mol, XLogP of 7.45, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is sourced from PubChem (CID 123173495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).