(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine

C31H51NO4Si — CID 10962478

IUPAC(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine
SMILESCC[C@@H](OCOCCOC)[C@H](CCCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H51NO4Si/c1-8-30(35-26-34-23-22-33-5)29(20-15-21-36-37(6,7)31(2,3)4)32(24-27-16-11-9-12-17-27)25-28-18-13-10-14-19-28/h9-14,16-19,29-30H,8,15,20-26H2,1-7H3/t29-,30+/m0/s1
InChIKeyDRDYONKAJLLUMT-XZWHSSHBSA-N
MW529.84 g/mol
LogP7.28
Rot. Bonds18

About (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine

(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine (PubChem CID 10962478) has the molecular formula C31H51NO4Si and a molecular weight of 529.84 g/mol. Its IUPAC name is (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine.

Molecular Properties

Compound Name(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine
PubChem CID10962478
Molecular FormulaC31H51NO4Si
Molecular Weight529.84 g/mol
Exact Mass529.36
IUPAC Name(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine
SMILESCC[C@@H](OCOCCOC)[C@H](CCCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H51NO4Si/c1-8-30(35-26-34-23-22-33-5)29(20-15-21-36-37(6,7)31(2,3)4)32(24-27-16-11-9-12-17-27)25-28-18-13-10-14-19-28/h9-14,16-19,29-30H,8,15,20-26H2,1-7H3/t29-,30+/m0/s1
InChIKeyDRDYONKAJLLUMT-XZWHSSHBSA-N
XLogP7.28
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.84
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)pentan-1-ol
CID 15420140
[(4R,5S,8R)-5,8-bis(methoxymethoxy)-8-[(2R,5R)-5-[(1S)-1-(methoxymethoxy)undecyl]oxolan-2-yl]-4-(phenylmethoxymethoxy)octoxy]-tert-butyl-dimethylsilane
CID 10652851
(3S,4R)-7-[tert-butyl(dimethyl)silyl]oxy-3-(2-methoxyethoxymethoxy)hept-1-en-4-ol
CID 123553696
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-methoxyethoxymethoxymethyl)-3-phenylmethoxypropan-1-ol
CID 10342557
(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
CID 101020538
(4R,5S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(dibenzylamino)-4-phenylmethoxyhexanal
CID 11180121
methyl 2-[benzyl-[2-[tert-butyl(dimethyl)silyl]oxyethyl]amino]acetate
CID 54470392
(2R)-N-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoropentan-1-amine
CID 71761913
phenyl (2S)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenylmethoxypentanoate
CID 10971723
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
tert-butyl-[(2R,5S)-2-(methoxymethoxy)-5-phenylmethoxyhexoxy]-dimethylsilane
CID 42644288

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine?
The IUPAC name of (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine (CID 10962478) is (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine.
What is the SMILES notation for (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine?
The canonical SMILES for (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine is CC[C@@H](OCOCCOC)[C@H](CCCO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine?
The InChIKey is DRDYONKAJLLUMT-XZWHSSHBSA-N. The full InChI is InChI=1S/C31H51NO4Si/c1-8-30(35-26-34-23-22-33-5)29(20-15-21-36-37(6,7)31(2,3)4)32(24-27-16-11-9-12-17-27)25-28-18-13-10-14-19-28/h9-14,16-19,29-30H,8,15,20-26H2,1-7H3/t29-,30+/m0/s1.
What are the key properties of (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine?
(4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine has a molecular weight of 529.84 g/mol, XLogP of 7.28, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N,N-dibenzyl-1-[tert-butyl(dimethyl)silyl]oxy-5-(2-methoxyethoxymethoxy)heptan-4-amine is sourced from PubChem (CID 10962478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).