benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate

C39H47N3O6Si — CID 10699736

IUPACbenzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate
SMILESCC1(C)OC[C@@H](/N=C(\NOCc2ccccc2)NC(=O)OCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H47N3O6Si/c1-38(2,3)49(32-22-14-8-15-23-32,33-24-16-9-17-25-33)47-29-35-34(28-45-39(4,5)48-35)40-36(42-46-27-31-20-12-7-13-21-31)41-37(43)44-26-30-18-10-6-11-19-30/h6-25,34-35H,26-29H2,1-5H3,(H2,40,41,42,43)/t34-,35+/m1/s1
InChIKeyHEFULUBZBIWNJE-GPOMZPHUSA-N
MW681.91 g/mol
LogP6.09
Rot. Bonds11

About benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate

benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate (PubChem CID 10699736) has the molecular formula C39H47N3O6Si and a molecular weight of 681.91 g/mol. Its IUPAC name is benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate
PubChem CID10699736
Molecular FormulaC39H47N3O6Si
Molecular Weight681.91 g/mol
Exact Mass681.32
IUPAC Namebenzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate
SMILESCC1(C)OC[C@@H](/N=C(\NOCc2ccccc2)NC(=O)OCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C39H47N3O6Si/c1-38(2,3)49(32-22-14-8-15-23-32,33-24-16-9-17-25-33)47-29-35-34(28-45-39(4,5)48-35)40-36(42-46-27-31-20-12-7-13-21-31)41-37(43)44-26-30-18-10-6-11-19-30/h6-25,34-35H,26-29H2,1-5H3,(H2,40,41,42,43)/t34-,35+/m1/s1
InChIKeyHEFULUBZBIWNJE-GPOMZPHUSA-N
XLogP6.09
TPSA99.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.91
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]thiourea
CID 10626460
benzyl N-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl]carbamate
CID 68527039
3-[2-[[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]methyl]phenyl]propanoic acid
CID 18944151
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-phenylmethoxyhexan-2-amine
CID 102069591
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] 2-(phenylmethoxycarbonylamino)acetate
CID 100917352
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate (CID 10699736) is benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate is CC1(C)OC[C@@H](/N=C(\NOCc2ccccc2)NC(=O)OCc2ccccc2)[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate?
The InChIKey is HEFULUBZBIWNJE-GPOMZPHUSA-N. The full InChI is InChI=1S/C39H47N3O6Si/c1-38(2,3)49(32-22-14-8-15-23-32,33-24-16-9-17-25-33)47-29-35-34(28-45-39(4,5)48-35)40-36(42-46-27-31-20-12-7-13-21-31)41-37(43)44-26-30-18-10-6-11-19-30/h6-25,34-35H,26-29H2,1-5H3,(H2,40,41,42,43)/t34-,35+/m1/s1.
What are the key properties of benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate?
benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate has a molecular weight of 681.91 g/mol, XLogP of 6.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[(4R,5R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-5-yl]-N-phenylmethoxycarbamimidoyl]carbamate is sourced from PubChem (CID 10699736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).