benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate

C50H60N2O7Si — CID 21359594

IUPACbenzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate
SMILESCC(C)(C)[Si](OCCN(CCC(=O)OCc1ccccc1)CCN(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H60N2O7Si/c1-50(2,3)60(45-25-15-7-16-26-45,46-27-17-8-18-28-46)59-38-37-52(34-31-49(55)58-41-44-23-13-6-14-24-44)36-35-51(32-29-47(53)56-39-42-19-9-4-10-20-42)33-30-48(54)57-40-43-21-11-5-12-22-43/h4-28H,29-41H2,1-3H3
InChIKeyNFGPXWBBSZJUGK-UHFFFAOYSA-N
MW829.12 g/mol
LogP7.57
Rot. Bonds24

About benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate

benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate (PubChem CID 21359594) has the molecular formula C50H60N2O7Si and a molecular weight of 829.12 g/mol. Its IUPAC name is benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate
PubChem CID21359594
Molecular FormulaC50H60N2O7Si
Molecular Weight829.12 g/mol
Exact Mass828.42
IUPAC Namebenzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate
SMILESCC(C)(C)[Si](OCCN(CCC(=O)OCc1ccccc1)CCN(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C50H60N2O7Si/c1-50(2,3)60(45-25-15-7-16-26-45,46-27-17-8-18-28-46)59-38-37-52(34-31-49(55)58-41-44-23-13-6-14-24-44)36-35-51(32-29-47(53)56-39-42-19-9-4-10-20-42)33-30-48(54)57-40-43-21-11-5-12-22-43/h4-28H,29-41H2,1-3H3
InChIKeyNFGPXWBBSZJUGK-UHFFFAOYSA-N
XLogP7.57
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.12
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]acetic acid
CID 67674409
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
10-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(10-hydroxydecyl)amino]decan-1-ol
CID 169273518
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
benzyl N-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 58777440
benzyl N-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorobutyl]-N-methylcarbamate
CID 168947827
dibenzyl (2S)-2-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxo-4-phenylmethoxybutanoyl]oxybutanedioate
CID 10509327
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
3-O-benzyl 1-O-tert-butyl 2-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]propanedioate
CID 166561326
benzyl 5-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 123263699
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
4-[4-[tert-butyl(diphenyl)silyl]oxybutyl-methylamino]butanoyl chloride
CID 174145246

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The IUPAC name of benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate (CID 21359594) is benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate.
What is the SMILES notation for benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The canonical SMILES for benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate is CC(C)(C)[Si](OCCN(CCC(=O)OCc1ccccc1)CCN(CCC(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate?
The InChIKey is NFGPXWBBSZJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N2O7Si/c1-50(2,3)60(45-25-15-7-16-26-45,46-27-17-8-18-28-46)59-38-37-52(34-31-49(55)58-41-44-23-13-6-14-24-44)36-35-51(32-29-47(53)56-39-42-19-9-4-10-20-42)33-30-48(54)57-40-43-21-11-5-12-22-43/h4-28H,29-41H2,1-3H3.
What are the key properties of benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate?
benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate has a molecular weight of 829.12 g/mol, XLogP of 7.57, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-(3-oxo-3-phenylmethoxypropyl)amino]ethyl-(3-oxo-3-phenylmethoxypropyl)amino]propanoate is sourced from PubChem (CID 21359594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).