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

C61H97NO11S2Si2 — CID 161137990

IUPAC2-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](O)CC(=O)OCC[Si](C)(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H59NO7SSi.C20H38O4SSi/c1-7-8-9-10-11-23-39(44)50-25-17-16-18-31(28-38(43)47-24-26-51(4,5)6)49-40(45)37(27-30(2)3)42-41(46)48-29-36-34-21-14-12-19-32(34)33-20-13-15-22-35(33)36;1-5-6-7-8-9-13-20(23)25-15-11-10-12-18(21)17-19(22)24-14-16-26(2,3)4/h12-16,18-22,30-31,36-37H,7-11,17,23-29H2,1-6H3,(H,42,46);10,12,18,21H,5-9,11,13-17H2,1-4H3/b18-16+;12-10+/t31-,37+;18-/m11/s1
InChIKeyUNAZFIFILUYJLO-LAQNDESISA-N
MW1140.75 g/mol
LogP14.88
Rot. Bonds37

About 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

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 (PubChem CID 161137990) has the molecular formula C61H97NO11S2Si2 and a molecular weight of 1140.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID161137990
Molecular FormulaC61H97NO11S2Si2
Molecular Weight1140.75 g/mol
Exact Mass1139.60
IUPAC Name2-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H](O)CC(=O)OCC[Si](C)(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C41H59NO7SSi.C20H38O4SSi/c1-7-8-9-10-11-23-39(44)50-25-17-16-18-31(28-38(43)47-24-26-51(4,5)6)49-40(45)37(27-30(2)3)42-41(46)48-29-36-34-21-14-12-19-32(34)33-20-13-15-22-35(33)36;1-5-6-7-8-9-13-20(23)25-15-11-10-12-18(21)17-19(22)24-14-16-26(2,3)4/h12-16,18-22,30-31,36-37H,7-11,17,23-29H2,1-6H3,(H,42,46);10,12,18,21H,5-9,11,13-17H2,1-4H3/b18-16+;12-10+/t31-,37+;18-/m11/s1
InChIKeyUNAZFIFILUYJLO-LAQNDESISA-N
XLogP14.88
TPSA171.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.75
LogP ≤ 514.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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': 'thioester', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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
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 (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-tritylsulfanylhept-4-enoate
CID 25058652
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
3-(2-decanoyloxyethylsulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155271432
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-octadecanoyloxyethylsulfanyl)propanoic acid
CID 155271428
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-3-[(2S)-2-dodecanoyloxy-3-dodecoxypropyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67400856
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 165402743
7-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-9-oxo-9-(2-trimethylsilylethoxy)non-4-enoic acid
CID 123328066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)SCC/C=C/[C@@H](O)CC(=O)OCC[Si](C)(C)C.CCCCCCCC(=O)SCC/C=C/[C@H](CC(=O)OCC[Si](C)(C)C)OC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is UNAZFIFILUYJLO-LAQNDESISA-N. The full InChI is InChI=1S/C41H59NO7SSi.C20H38O4SSi/c1-7-8-9-10-11-23-39(44)50-25-17-16-18-31(28-38(43)47-24-26-51(4,5)6)49-40(45)37(27-30(2)3)42-41(46)48-29-36-34-21-14-12-19-32(34)33-20-13-15-22-35(33)36;1-5-6-7-8-9-13-20(23)25-15-11-10-12-18(21)17-19(22)24-14-16-26(2,3)4/h12-16,18-22,30-31,36-37H,7-11,17,23-29H2,1-6H3,(H,42,46);10,12,18,21H,5-9,11,13-17H2,1-4H3/b18-16+;12-10+/t31-,37+;18-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1140.75 g/mol, XLogP of 14.88, 37 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161137990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).