benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate

C37H52N2O5Si — CID 58007297

IUPACbenzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H52N2O5Si/c1-29(2)39(35(41)42-28-30-19-13-10-14-20-30)26-25-31(27-38(9)34(40)43-36(3,4)5)44-45(37(6,7)8,32-21-15-11-16-22-32)33-23-17-12-18-24-33/h10-24,29,31H,25-28H2,1-9H3/t31-/m0/s1
InChIKeyGPCFSEOLXCMUFC-HKBQPEDESA-N
MW632.92 g/mol
LogP7.24
Rot. Bonds12

About benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate

benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate (PubChem CID 58007297) has the molecular formula C37H52N2O5Si and a molecular weight of 632.92 g/mol. Its IUPAC name is benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate
PubChem CID58007297
Molecular FormulaC37H52N2O5Si
Molecular Weight632.92 g/mol
Exact Mass632.36
IUPAC Namebenzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C37H52N2O5Si/c1-29(2)39(35(41)42-28-30-19-13-10-14-20-30)26-25-31(27-38(9)34(40)43-36(3,4)5)44-45(37(6,7)8,32-21-15-11-16-22-32)33-23-17-12-18-24-33/h10-24,29,31H,25-28H2,1-9H3/t31-/m0/s1
InChIKeyGPCFSEOLXCMUFC-HKBQPEDESA-N
XLogP7.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.92
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate (CID 58007297) is benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate is CC(C)N(CC[C@@H](CN(C)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate?
The InChIKey is GPCFSEOLXCMUFC-HKBQPEDESA-N. The full InChI is InChI=1S/C37H52N2O5Si/c1-29(2)39(35(41)42-28-30-19-13-10-14-20-30)26-25-31(27-38(9)34(40)43-36(3,4)5)44-45(37(6,7)8,32-21-15-11-16-22-32)33-23-17-12-18-24-33/h10-24,29,31H,25-28H2,1-9H3/t31-/m0/s1.
What are the key properties of benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate?
benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate has a molecular weight of 632.92 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 58007297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).