[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H52Cl3IN2O6SSi — CID 11343594

IUPAC[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC/C(=C\I)C[C@H](C)OC(=O)C[C@@H](C[C@H](C)c1csc(C[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)NC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C39H52Cl3IN2O6SSi/c1-26(23-43)19-28(3)50-35(47)21-29(44-36(48)51-38(7,8)39(40,41)42)20-27(2)33-25-52-34(45-33)22-30(46)24-49-53(37(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,23,25,27-30,46H,19-22,24H2,1-8H3,(H,44,48)/b26-23+/t27-,28-,29+,30-/m0/s1
InChIKeySEDQZNQOJYLBEJ-JYVUPKDKSA-N
MW938.27 g/mol
LogP9.41
Rot. Bonds17

About [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 11343594) has the molecular formula C39H52Cl3IN2O6SSi and a molecular weight of 938.27 g/mol. Its IUPAC name is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID11343594
Molecular FormulaC39H52Cl3IN2O6SSi
Molecular Weight938.27 g/mol
Exact Mass936.14
IUPAC Name[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESC/C(=C\I)C[C@H](C)OC(=O)C[C@@H](C[C@H](C)c1csc(C[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)NC(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIInChI=1S/C39H52Cl3IN2O6SSi/c1-26(23-43)19-28(3)50-35(47)21-29(44-36(48)51-38(7,8)39(40,41)42)20-27(2)33-25-52-34(45-33)22-30(46)24-49-53(37(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,23,25,27-30,46H,19-22,24H2,1-8H3,(H,44,48)/b26-23+/t27-,28-,29+,30-/m0/s1
InChIKeySEDQZNQOJYLBEJ-JYVUPKDKSA-N
XLogP9.41
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.27
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Related Compounds

[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (E,5S)-5-[2-[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-prop-2-enoyloxypropyl]-1,3-thiazol-4-yl]hex-2-enoate
CID 102009069
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
tert-butyl N-[(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxohexan-2-yl]carbamate
CID 102155717
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
methyl (4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentanoate
CID 11025490
tert-butyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-oxopropan-2-yl]carbamate
CID 23240415
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-phenylselanylpropan-2-ol
CID 11305910
methyl (2S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-4-methylpentanoate
CID 11553115
methyl (E,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 10835513
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3-methylbutanal
CID 134973268

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 11343594) is [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate is C/C(=C\I)C[C@H](C)OC(=O)C[C@@H](C[C@H](C)c1csc(C[C@H](O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n1)NC(=O)OC(C)(C)C(Cl)(Cl)Cl.
What is the InChIKey of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is SEDQZNQOJYLBEJ-JYVUPKDKSA-N. The full InChI is InChI=1S/C39H52Cl3IN2O6SSi/c1-26(23-43)19-28(3)50-35(47)21-29(44-36(48)51-38(7,8)39(40,41)42)20-27(2)33-25-52-34(45-33)22-30(46)24-49-53(37(4,5)6,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-18,23,25,27-30,46H,19-22,24H2,1-8H3,(H,44,48)/b26-23+/t27-,28-,29+,30-/m0/s1.
What are the key properties of [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 938.27 g/mol, XLogP of 9.41, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-5-iodo-4-methylpent-4-en-2-yl] (3R,5S)-5-[2-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]-1,3-thiazol-4-yl]-3-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 11343594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).