2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

C82H127N5O16S3Si2 — CID 161429126

IUPAC2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESC/C=C(\NC(=O)c1csc([C@H](NC(=O)OC(C)(C)C)C(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C)C(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C42H70N4O9S2Si.C40H57NO7SSi/c1-13-15-16-17-18-22-34(48)56-24-20-19-21-30(26-33(47)53-23-25-58(10,11)12)54-40(51)36(29(5)6)45-37(49)31(14-2)43-38(50)32-27-57-39(44-32)35(28(3)4)46-41(52)55-42(7,8)9;1-7-8-9-10-11-23-37(43)49-25-17-16-18-30(27-36(42)46-24-26-50(4,5)6)48-39(44)38(29(2)3)41-40(45)47-28-35-33-21-14-12-19-31(33)32-20-13-15-22-34(32)35/h14,19,21,27-30,35-36H,13,15-18,20,22-26H2,1-12H3,(H,43,50)(H,45,49)(H,46,52);12-16,18-22,29-30,35,38H,7-11,17,23-28H2,1-6H3,(H,41,45)/b21-19+,31-14-;18-16+/t30-,35-,36+;30-,38+/m11/s1
InChIKeyVXTUIGJPKGAOFH-NUWWCIHESA-N
MW1591.31 g/mol
LogP18.19
Rot. Bonds46

About 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate

2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (PubChem CID 161429126) has the molecular formula C82H127N5O16S3Si2 and a molecular weight of 1591.31 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
PubChem CID161429126
Molecular FormulaC82H127N5O16S3Si2
Molecular Weight1591.31 g/mol
Exact Mass1589.80
IUPAC Name2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
SMILESC/C=C(\NC(=O)c1csc([C@H](NC(=O)OC(C)(C)C)C(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C)C(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C42H70N4O9S2Si.C40H57NO7SSi/c1-13-15-16-17-18-22-34(48)56-24-20-19-21-30(26-33(47)53-23-25-58(10,11)12)54-40(51)36(29(5)6)45-37(49)31(14-2)43-38(50)32-27-57-39(44-32)35(28(3)4)46-41(52)55-42(7,8)9;1-7-8-9-10-11-23-37(43)49-25-17-16-18-30(27-36(42)46-24-26-50(4,5)6)48-39(44)38(29(2)3)41-40(45)47-28-35-33-21-14-12-19-31(33)32-20-13-15-22-34(32)35/h14,19,21,27-30,35-36H,13,15-18,20,22-26H2,1-12H3,(H,43,50)(H,45,49)(H,46,52);12-16,18-22,29-30,35,38H,7-11,17,23-28H2,1-6H3,(H,41,45)/b21-19+,31-14-;18-16+/t30-,35-,36+;30-,38+/m11/s1
InChIKeyVXTUIGJPKGAOFH-NUWWCIHESA-N
XLogP18.19
TPSA287.09 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds46
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001591.31
LogP ≤ 518.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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'}

Analyze 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123517406
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
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
2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-hydroxy-7-octanoylsulfanylhept-4-enoate
CID 161137990
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 160517731
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-6,7-dimethyl-2,5,8,12-tetraoxo-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-[methyl-[(Z)-2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]propanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 158356601
(E)-2-[(6-ethyl-4-methylsulfanylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-3-methyl-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxyoct-4-enoate
CID 158441566
2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-1,3-thiazole-4-carboxylic acid
CID 11418797
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066
(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate
CID 158822078

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate (CID 161429126) is 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is C/C=C(\NC(=O)c1csc([C@H](NC(=O)OC(C)(C)C)C(C)C)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCSC(=O)CCCCCCC)CC(=O)OCC[Si](C)(C)C)C(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
The InChIKey is VXTUIGJPKGAOFH-NUWWCIHESA-N. The full InChI is InChI=1S/C42H70N4O9S2Si.C40H57NO7SSi/c1-13-15-16-17-18-22-34(48)56-24-20-19-21-30(26-33(47)53-23-25-58(10,11)12)54-40(51)36(29(5)6)45-37(49)31(14-2)43-38(50)32-27-57-39(44-32)35(28(3)4)46-41(52)55-42(7,8)9;1-7-8-9-10-11-23-37(43)49-25-17-16-18-30(27-36(42)46-24-26-50(4,5)6)48-39(44)38(29(2)3)41-40(45)47-28-35-33-21-14-12-19-31(33)32-20-13-15-22-34(32)35/h14,19,21,27-30,35-36H,13,15-18,20,22-26H2,1-12H3,(H,43,50)(H,45,49)(H,46,52);12-16,18-22,29-30,35,38H,7-11,17,23-28H2,1-6H3,(H,41,45)/b21-19+,31-14-;18-16+/t30-,35-,36+;30-,38+/m11/s1.
What are the key properties of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate?
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate has a molecular weight of 1591.31 g/mol, XLogP of 18.19, 46 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate is sourced from PubChem (CID 161429126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).