benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C68H122N6O12Si5 — CID 59111847

IUPACbenzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(N)=O)C(C)O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H122N6O12Si5/c1-44(2)53(72-63(80)81-43-48-33-31-30-32-34-48)61(78)73-42-50(84-89(24,25)66(11,12)13)40-51(73)59(76)71-55(52(85-90(26,27)67(14,15)16)39-47-35-37-49(38-36-47)83-88(22,23)65(8,9)10)60(77)70-54(46(4)82-87(20,21)64(5,6)7)62(79)74-41-45(3)57(56(74)58(69)75)86-91(28,29)68(17,18)19/h30-38,44-46,50-57H,39-43H2,1-29H3,(H2,69,75)(H,70,77)(H,71,76)(H,72,80)/t45-,46?,50+,51-,52+,53-,54-,55-,56-,57-/m0/s1
InChIKeyLVLJCGSJDDYVQU-KYQFVEGQSA-N
MW1356.18 g/mol
LogP13.05
Rot. Bonds25

About benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59111847) has the molecular formula C68H122N6O12Si5 and a molecular weight of 1356.18 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59111847
Molecular FormulaC68H122N6O12Si5
Molecular Weight1356.18 g/mol
Exact Mass1354.80
IUPAC Namebenzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(N)=O)C(C)O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C68H122N6O12Si5/c1-44(2)53(72-63(80)81-43-48-33-31-30-32-34-48)61(78)73-42-50(84-89(24,25)66(11,12)13)40-51(73)59(76)71-55(52(85-90(26,27)67(14,15)16)39-47-35-37-49(38-36-47)83-88(22,23)65(8,9)10)60(77)70-54(46(4)82-87(20,21)64(5,6)7)62(79)74-41-45(3)57(56(74)58(69)75)86-91(28,29)68(17,18)19/h30-38,44-46,50-57H,39-43H2,1-29H3,(H2,69,75)(H,70,77)(H,71,76)(H,72,80)/t45-,46?,50+,51-,52+,53-,54-,55-,56-,57-/m0/s1
InChIKeyLVLJCGSJDDYVQU-KYQFVEGQSA-N
XLogP13.05
TPSA226.39 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.18
LogP ≤ 513.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]butanoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 59111842
methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate
CID 135014336
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 506713
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
tert-butyl N-[(2S,3R,5S)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-[[(2S)-3-methyl-1-oxo-1-[4-(phenylmethoxycarbonylamino)piperidin-1-yl]butan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 67875061
benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 102575734
[(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59519926
benzyl N-[1-[5-hydroxy-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139783814
(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 506710
[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
CID 139783809
(2S,3R)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxy-4-(4-phenylmethoxyphenyl)butanoyl]amino]-3-hydroxybutanoic acid
CID 102495580
benzyl N-[(2S)-3-methyl-1-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 131713308

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59111847) is benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(N)=O)C(C)O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LVLJCGSJDDYVQU-KYQFVEGQSA-N. The full InChI is InChI=1S/C68H122N6O12Si5/c1-44(2)53(72-63(80)81-43-48-33-31-30-32-34-48)61(78)73-42-50(84-89(24,25)66(11,12)13)40-51(73)59(76)71-55(52(85-90(26,27)67(14,15)16)39-47-35-37-49(38-36-47)83-88(22,23)65(8,9)10)60(77)70-54(46(4)82-87(20,21)64(5,6)7)62(79)74-41-45(3)57(56(74)58(69)75)86-91(28,29)68(17,18)19/h30-38,44-46,50-57H,39-43H2,1-29H3,(H2,69,75)(H,70,77)(H,71,76)(H,72,80)/t45-,46?,50+,51-,52+,53-,54-,55-,56-,57-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1356.18 g/mol, XLogP of 13.05, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2-carbamoyl-4-methylpyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59111847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).