tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

C35H54N2O8Si — CID 56926560

IUPACtert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H54N2O8Si/c1-32(2,3)44-30(39)36-22-27(38)29-28(42-35(10,11)43-29)26(37-31(40)45-33(4,5)6)23-41-46(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29,38H,22-23H2,1-11H3,(H,36,39)(H,37,40)/t26-,27-,28+,29+/m0/s1
InChIKeyJRGJJUUHOLUKEJ-QUAHOIDUSA-N
MW658.91 g/mol
LogP4.86
Rot. Bonds10

About tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 56926560) has the molecular formula C35H54N2O8Si and a molecular weight of 658.91 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID56926560
Molecular FormulaC35H54N2O8Si
Molecular Weight658.91 g/mol
Exact Mass658.36
IUPAC Nametert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H54N2O8Si/c1-32(2,3)44-30(39)36-22-27(38)29-28(42-35(10,11)43-29)26(37-31(40)45-33(4,5)6)23-41-46(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29,38H,22-23H2,1-11H3,(H,36,39)(H,37,40)/t26-,27-,28+,29+/m0/s1
InChIKeyJRGJJUUHOLUKEJ-QUAHOIDUSA-N
XLogP4.86
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.91
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate with MolForge

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Related Compounds

ethyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10790036
(4R,5R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-ethyl-1,3-oxazolidin-2-one
CID 11281400
(1S)-1-[(4R,5R)-5-[(1S)-1-amino-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 56926124
tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 56926659
(3aR,4S,8S,8aR)-4-(azidomethyl)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]oxazepin-6-one
CID 56926660
tert-butyl N-[(2S,3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-1-tri(propan-2-yl)silyloxyoctadecan-2-yl]carbamate
CID 102371631
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4,5-dihydroxypentan-2-yl]carbamate
CID 162415524
TrocNH(-2d)Hex-O-TBDPS
CID 11678766
tert-butyl N-[(2S,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-3,4-dihydroxyoctadecan-2-yl]carbamate
CID 51031741
[(3S,4S,5R,6R)-1-butyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidin-3-yl] N-butylcarbamate
CID 57295399
tert-butyl N-[(2S,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,3-dihydroxypropyl)oxan-3-yl]carbamate
CID 69185650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 56926560) is tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is JRGJJUUHOLUKEJ-QUAHOIDUSA-N. The full InChI is InChI=1S/C35H54N2O8Si/c1-32(2,3)44-30(39)36-22-27(38)29-28(42-35(10,11)43-29)26(37-31(40)45-33(4,5)6)23-41-46(34(7,8)9,24-18-14-12-15-19-24)25-20-16-13-17-21-25/h12-21,26-29,38H,22-23H2,1-11H3,(H,36,39)(H,37,40)/t26-,27-,28+,29+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 658.91 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 56926560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).