tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate

C36H55NO6Si — CID 134937416

IUPACtert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate
SMILESCOCCOCC#C[C@](COCc1ccc(C)c(C)c1)(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H55NO6Si/c1-29-18-19-32(24-30(29)2)26-41-27-36(20-15-21-40-23-22-39-9,28-42-44(10,11)35(6,7)8)37(33(38)43-34(3,4)5)25-31-16-13-12-14-17-31/h12-14,16-19,24H,21-23,25-28H2,1-11H3/t36-/m0/s1
InChIKeyJAQDZUJRMDIPTM-BHVANESWSA-N
MW625.92 g/mol
LogP7.68
Rot. Bonds14

About tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate

tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate (PubChem CID 134937416) has the molecular formula C36H55NO6Si and a molecular weight of 625.92 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate
PubChem CID134937416
Molecular FormulaC36H55NO6Si
Molecular Weight625.92 g/mol
Exact Mass625.38
IUPAC Nametert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate
SMILESCOCCOCC#C[C@](COCc1ccc(C)c(C)c1)(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H55NO6Si/c1-29-18-19-32(24-30(29)2)26-41-27-36(20-15-21-40-23-22-39-9,28-42-44(10,11)35(6,7)8)37(33(38)43-34(3,4)5)25-31-16-13-12-14-17-31/h12-14,16-19,24H,21-23,25-28H2,1-11H3/t36-/m0/s1
InChIKeyJAQDZUJRMDIPTM-BHVANESWSA-N
XLogP7.68
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.92
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
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2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-methoxyethoxymethoxymethyl)-3-phenylmethoxypropan-1-ol
CID 10342557
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-N-phenylcarbamate
CID 67539980
tert-butyl N-amino-N-[(3,4-dimethylphenyl)methyl]carbamate
CID 142774143
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamate
CID 154638930
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[benzyl(methyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175886823
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
benzyl (Z)-10-[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-10-methylundec-5-enoate
CID 10698140
tert-butyl N-(2-amino-1,1,1-trifluoropropan-2-yl)-N-benzylcarbamate
CID 162549928
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate (CID 134937416) is tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate is COCCOCC#C[C@](COCc1ccc(C)c(C)c1)(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate?
The InChIKey is JAQDZUJRMDIPTM-BHVANESWSA-N. The full InChI is InChI=1S/C36H55NO6Si/c1-29-18-19-32(24-30(29)2)26-41-27-36(20-15-21-40-23-22-39-9,28-42-44(10,11)35(6,7)8)37(33(38)43-34(3,4)5)25-31-16-13-12-14-17-31/h12-14,16-19,24H,21-23,25-28H2,1-11H3/t36-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate?
tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate has a molecular weight of 625.92 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethylphenyl)methoxymethyl]-5-(2-methoxyethoxy)pent-3-yn-2-yl]carbamate is sourced from PubChem (CID 134937416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).