2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate

C51H57NO6SSi — CID 25058652

IUPAC2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C51H57NO6SSi/c1-37(2)48(52-50(55)57-36-46-44-30-17-15-28-42(44)43-29-16-18-31-45(43)46)49(54)58-41(35-47(53)56-32-34-60(3,4)5)27-19-20-33-59-51(38-21-9-6-10-22-38,39-23-11-7-12-24-39)40-25-13-8-14-26-40/h6-19,21-31,37,41,46,48H,20,32-36H2,1-5H3,(H,52,55)/b27-19+/t41-,48+/m1/s1
InChIKeyUMXIFYKQOQZRDK-KLVIBABGSA-N
MW840.17 g/mol
LogP11.40
Rot. Bonds19

About 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate

2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate (PubChem CID 25058652) has the molecular formula C51H57NO6SSi and a molecular weight of 840.17 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
PubChem CID25058652
Molecular FormulaC51H57NO6SSi
Molecular Weight840.17 g/mol
Exact Mass839.37
IUPAC Name2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
SMILESCC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C51H57NO6SSi/c1-37(2)48(52-50(55)57-36-46-44-30-17-15-28-42(44)43-29-16-18-31-45(43)46)49(54)58-41(35-47(53)56-32-34-60(3,4)5)27-19-20-33-59-51(38-21-9-6-10-22-38,39-23-11-7-12-24-39)40-25-13-8-14-26-40/h6-19,21-31,37,41,46,48H,20,32-36H2,1-5H3,(H,52,55)/b27-19+/t41-,48+/m1/s1
InChIKeyUMXIFYKQOQZRDK-KLVIBABGSA-N
XLogP11.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.17
LogP ≤ 511.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-trimethylsilylethyl (E,3S)-7-acetylsulfanyl-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxyhept-4-enoate
CID 25105117
[(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
[(3S)-1-[[6-[[(2-methoxy-2-oxoethyl)-[(4-methoxyphenyl)methyl]amino]methyl]-2-pyridinyl]methylamino]-1-oxo-7-tritylsulfanylhept-4-en-3-yl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 154397677
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066
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-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
2-trimethylsilylethyl (2S)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 25150562
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127239930
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate?
The IUPAC name of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate (CID 25058652) is 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate is CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O[C@H](/C=C/CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate?
The InChIKey is UMXIFYKQOQZRDK-KLVIBABGSA-N. The full InChI is InChI=1S/C51H57NO6SSi/c1-37(2)48(52-50(55)57-36-46-44-30-17-15-28-42(44)43-29-16-18-31-45(43)46)49(54)58-41(35-47(53)56-32-34-60(3,4)5)27-19-20-33-59-51(38-21-9-6-10-22-38,39-23-11-7-12-24-39)40-25-13-8-14-26-40/h6-19,21-31,37,41,46,48H,20,32-36H2,1-5H3,(H,52,55)/b27-19+/t41-,48+/m1/s1.
What are the key properties of 2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate?
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate has a molecular weight of 840.17 g/mol, XLogP of 11.40, 19 rotatable bonds, 1 hydrogen bond donors, and 7 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-tritylsulfanylhept-4-enoate is sourced from PubChem (CID 25058652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).