2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

C64H73FN4O12Si — CID 143062388

IUPAC2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c([C@@H]3CC3(NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C64H73FN4O12Si/c1-63(2,3)81-61(74)68-54(28-19-33-66-60(73)79-42-46-24-15-9-16-25-46)57(70)67-55(58(71)78-41-45-22-13-8-14-23-45)38-50-36-48(29-31-53(50)65)49-30-32-56(77-40-44-20-11-7-12-21-44)51(37-49)52-39-64(52,59(72)76-34-35-82(4,5)6)69-62(75)80-43-47-26-17-10-18-27-47/h7-18,20-27,29-32,36-37,52,54-55H,19,28,33-35,38-43H2,1-6H3,(H,66,73)(H,67,70)(H,68,74)(H,69,75)/t52-,54-,55?,64?/m0/s1
InChIKeyIOCFWPFIHHXLIR-KRYVJNLGSA-N
MW1137.39 g/mol
LogP11.48
Rot. Bonds26

About 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 143062388) has the molecular formula C64H73FN4O12Si and a molecular weight of 1137.39 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID143062388
Molecular FormulaC64H73FN4O12Si
Molecular Weight1137.39 g/mol
Exact Mass1136.50
IUPAC Name2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c([C@@H]3CC3(NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C64H73FN4O12Si/c1-63(2,3)81-61(74)68-54(28-19-33-66-60(73)79-42-46-24-15-9-16-25-46)57(70)67-55(58(71)78-41-45-22-13-8-14-23-45)38-50-36-48(29-31-53(50)65)49-30-32-56(77-40-44-20-11-7-12-21-44)51(37-49)52-39-64(52,59(72)76-34-35-82(4,5)6)69-62(75)80-43-47-26-17-10-18-27-47/h7-18,20-27,29-32,36-37,52,54-55H,19,28,33-35,38-43H2,1-6H3,(H,66,73)(H,67,70)(H,68,74)(H,69,75)/t52-,54-,55?,64?/m0/s1
InChIKeyIOCFWPFIHHXLIR-KRYVJNLGSA-N
XLogP11.48
TPSA205.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.39
LogP ≤ 511.48
H-Bond Donors ≤ 54
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'}

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Related Compounds

benzyl (2S)-2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]propanoate
CID 87737013
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
tert-butyl (3R)-3-[[3-[2-fluoro-5-[3-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)-2-(phenylmethoxycarbonylamino)propyl]-4-phenylmethoxyphenyl]phenyl]-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2-imino-6-(phenylmethoxycarbonylamino)hexanoate
CID 143062364
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]-4-phenylmethoxyphenyl]-5-phenylmethoxyphenyl]propanoate
CID 58868827
(2S)-3-[5-[3-[(2S)-2-[[(2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-methylpropanoic acid
CID 58754162
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
CID 91530402
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 58757569
benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]-5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 11388025
2-trimethylsilylethyl (2S)-3-[5-[3-[(2S)-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[methyl-(2-oxo-2-phenylmethoxyethyl)amino]-3-oxopropyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 58892902
(2S)-3-[5-[3-[(2S)-2-[[(2S)-2-(methylamino)-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-5-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 58868939
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (CID 143062388) is 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC(Cc1cc(-c2ccc(OCc3ccccc3)c([C@@H]3CC3(NC(=O)OCc3ccccc3)C(=O)OCC[Si](C)(C)C)c2)ccc1F)C(=O)OCc1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is IOCFWPFIHHXLIR-KRYVJNLGSA-N. The full InChI is InChI=1S/C64H73FN4O12Si/c1-63(2,3)81-61(74)68-54(28-19-33-66-60(73)79-42-46-24-15-9-16-25-46)57(70)67-55(58(71)78-41-45-22-13-8-14-23-45)38-50-36-48(29-31-53(50)65)49-30-32-56(77-40-44-20-11-7-12-21-44)51(37-49)52-39-64(52,59(72)76-34-35-82(4,5)6)69-62(75)80-43-47-26-17-10-18-27-47/h7-18,20-27,29-32,36-37,52,54-55H,19,28,33-35,38-43H2,1-6H3,(H,66,73)(H,67,70)(H,68,74)(H,69,75)/t52-,54-,55?,64?/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 1137.39 g/mol, XLogP of 11.48, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2S)-2-[5-[4-fluoro-3-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-oxo-3-phenylmethoxypropyl]phenyl]-2-phenylmethoxyphenyl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 143062388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).