tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate

C27H48N2O5Si — CID 175927737

IUPACtert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate
SMILESCC(C)=C[C@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1C(=O)/C=C/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H48N2O5Si/c1-18(2)17-22-24(34-35(19(3)4,20(5)6)21(7)8)25(31)29(22)23(30)15-13-12-14-16-28-26(32)33-27(9,10)11/h13,15,17,19-22,24H,12,14,16H2,1-11H3,(H,28,32)/b15-13+/t22-,24+/m0/s1
InChIKeyZYZATUZQNFZJJV-SPHGZTGMSA-N
MW508.78 g/mol
LogP6.11
Rot. Bonds11

About tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate

tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate (PubChem CID 175927737) has the molecular formula C27H48N2O5Si and a molecular weight of 508.78 g/mol. Its IUPAC name is tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate
PubChem CID175927737
Molecular FormulaC27H48N2O5Si
Molecular Weight508.78 g/mol
Exact Mass508.33
IUPAC Nametert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate
SMILESCC(C)=C[C@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1C(=O)/C=C/CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C27H48N2O5Si/c1-18(2)17-22-24(34-35(19(3)4,20(5)6)21(7)8)25(31)29(22)23(30)15-13-12-14-16-28-26(32)33-27(9,10)11/h13,15,17,19-22,24H,12,14,16H2,1-11H3,(H,28,32)/b15-13+/t22-,24+/m0/s1
InChIKeyZYZATUZQNFZJJV-SPHGZTGMSA-N
XLogP6.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.78
LogP ≤ 56.11
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
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tert-butyl N-[(4S)-4-methyl-5-oxohexyl]carbamate
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tert-butyl N-[2-[[4-tri(propan-2-yl)silyloxycyclohexyl]amino]ethyl]carbamate
CID 123710805
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[(4R)-4-hydroxy-6-methylhept-5-enyl]carbamate
CID 46201510
methyl N-[(E)-7-hydroxyoct-5-enyl]carbamate
CID 25188540
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
CID 10868138
tert-butyl N-[4-(butan-2-ylamino)-4-oxobutyl]carbamate
CID 24688510
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate (CID 175927737) is tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate is CC(C)=C[C@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N1C(=O)/C=C/CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate?
The InChIKey is ZYZATUZQNFZJJV-SPHGZTGMSA-N. The full InChI is InChI=1S/C27H48N2O5Si/c1-18(2)17-22-24(34-35(19(3)4,20(5)6)21(7)8)25(31)29(22)23(30)15-13-12-14-16-28-26(32)33-27(9,10)11/h13,15,17,19-22,24H,12,14,16H2,1-11H3,(H,28,32)/b15-13+/t22-,24+/m0/s1.
What are the key properties of tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate?
tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate has a molecular weight of 508.78 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-6-[(2S,3R)-2-(2-methylprop-1-enyl)-4-oxo-3-tri(propan-2-yl)silyloxyazetidin-1-yl]-6-oxohex-4-enyl]carbamate is sourced from PubChem (CID 175927737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).