tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C43H68N2O5Si — CID 131720537

IUPACtert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C43H68N2O5Si/c1-13-15-23-33(38(46)44-29-16-14-2)31-37-36(45(43(11,12)49-37)39(47)50-40(3,4)5)32-42(9,10)28-30-48-51(41(6,7)8,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h13,15,17-22,24-27,33,36-37H,14,16,23,28-32H2,1-12H3,(H,44,46)/t33-,36+,37+/m1/s1
InChIKeyXQDCGOUPWYJSJA-HTVAGRJCSA-N
MW721.11 g/mol
LogP9.00
Rot. Bonds16

About tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 131720537) has the molecular formula C43H68N2O5Si and a molecular weight of 721.11 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID131720537
Molecular FormulaC43H68N2O5Si
Molecular Weight721.11 g/mol
Exact Mass720.49
IUPAC Nametert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NCCCC
InChIInChI=1S/C43H68N2O5Si/c1-13-15-23-33(38(46)44-29-16-14-2)31-37-36(45(43(11,12)49-37)39(47)50-40(3,4)5)32-42(9,10)28-30-48-51(41(6,7)8,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h13,15,17-22,24-27,33,36-37H,14,16,23,28-32H2,1-12H3,(H,44,46)/t33-,36+,37+/m1/s1
InChIKeyXQDCGOUPWYJSJA-HTVAGRJCSA-N
XLogP9.00
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.11
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R,4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
CID 44328473
{(1S,2S)-1-Benzyl-3-[(S)-3-benzyl-1-((S)-1-hydroxymethyl-2-methyl-propyl)-2-oxo-pyrrolidin-3-yl]-2-hydroxy-propyl}-carbamic acid tert-butyl ester
CID 44364733
tert-butyl N-[(1S,2S,4R)-1,4-dibenzyl-2-[tert-butyl(dimethyl)silyl]oxy-5-[[(1S)-1-carbamoyl-2-methyl-propyl]amino]-5-oxo-pentyl]carbamate
CID 453547
tert-butyl N-[(1S)-1-[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]-2-cyclohexylethyl]carbamate
CID 15708260
tert-butyl N-[1-(4-benzyl-5-oxooxolan-2-yl)-2-cyclohexylethyl]carbamate
CID 20070941
tert-butyl N-[(1S)-5-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethyl-1-(2-oxooxolan-3-yl)pentyl]carbamate
CID 22882499
(2R,4S,5S)-2-but-2-enyl-9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-7,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 54413468
methyl (2R)-2-[[(4S,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoate
CID 57220534
2(R)-but-2-enyl-9-tert-butyldiphenylsilyloxy-5(S)-tert-butoxycarbonylamino-4(S)-hydroxy-7,7-dimethyl-nonanoic acid (N-butyl)amide
CID 57261199
tert-butyl N-[(1S)-1-[(2S,4R)-5-oxo-4-(3-phenylprop-2-enyl)oxolan-2-yl]-2-phenylethyl]carbamate
CID 57311996
3(R)-But-2-enyl-5(S)-[5-tert-butyl-diphenylsilyloxy-1(S)-tert-butoxycarbonylamino-3,3-dimethyl-pentyl]-2-oxo-tetrahydrofuran
CID 67625916
(2R)-2-[[(4S,5S)-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]hex-4-enoic acid
CID 67626350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 131720537) is tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC=CC[C@H](C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)NCCCC.
What is the InChIKey of tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XQDCGOUPWYJSJA-HTVAGRJCSA-N. The full InChI is InChI=1S/C43H68N2O5Si/c1-13-15-23-33(38(46)44-29-16-14-2)31-37-36(45(43(11,12)49-37)39(47)50-40(3,4)5)32-42(9,10)28-30-48-51(41(6,7)8,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h13,15,17-22,24-27,33,36-37H,14,16,23,28-32H2,1-12H3,(H,44,46)/t33-,36+,37+/m1/s1.
What are the key properties of tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 721.11 g/mol, XLogP of 9.00, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[(2R)-2-(butylcarbamoyl)hex-4-enyl]-4-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 131720537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).