ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate

C35H51NO7Si — CID 10603988

IUPACethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate
SMILESC=C(C[C@H](O[Si](C)(C)C)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C35H51NO7Si/c1-10-38-33(37)25(2)21-28(43-44(7,8)9)30(32-31(41-35(5,6)42-32)29-24-39-34(3,4)40-29)36(22-26-17-13-11-14-18-26)23-27-19-15-12-16-20-27/h11-20,28-32H,2,10,21-24H2,1,3-9H3/t28-,29+,30+,31+,32+/m0/s1
InChIKeyLHLKFHSZZCQLIP-SMPJQSMZSA-N
MW625.88 g/mol
LogP6.46
Rot. Bonds14

About ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate

ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate (PubChem CID 10603988) has the molecular formula C35H51NO7Si and a molecular weight of 625.88 g/mol. Its IUPAC name is ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate
PubChem CID10603988
Molecular FormulaC35H51NO7Si
Molecular Weight625.88 g/mol
Exact Mass625.34
IUPAC Nameethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate
SMILESC=C(C[C@H](O[Si](C)(C)C)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C35H51NO7Si/c1-10-38-33(37)25(2)21-28(43-44(7,8)9)30(32-31(41-35(5,6)42-32)29-24-39-34(3,4)40-29)36(22-26-17-13-11-14-18-26)23-27-19-15-12-16-20-27/h11-20,28-32H,2,10,21-24H2,1,3-9H3/t28-,29+,30+,31+,32+/m0/s1
InChIKeyLHLKFHSZZCQLIP-SMPJQSMZSA-N
XLogP6.46
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.88
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate with MolForge

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Related Compounds

tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
ethyl (4R,5R)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenepentanoate
CID 10530761
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(dibenzylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10532485
ethyl (5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-oxopentanoate
CID 10554721
ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-trimethylsilyloxypentanoate
CID 10817769
methyl (2S,3R)-3-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolane-2-carboxylate
CID 11353215
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295
(4R,5S)-3-[(2S,3R)-2-[(2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-3-yl]-5-oxooxolan-3-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 11786801
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25212973
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25212974
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25213210

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate?
The IUPAC name of ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate (CID 10603988) is ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate.
What is the SMILES notation for ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate?
The canonical SMILES for ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate is C=C(C[C@H](O[Si](C)(C)C)[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate?
The InChIKey is LHLKFHSZZCQLIP-SMPJQSMZSA-N. The full InChI is InChI=1S/C35H51NO7Si/c1-10-38-33(37)25(2)21-28(43-44(7,8)9)30(32-31(41-35(5,6)42-32)29-24-39-34(3,4)40-29)36(22-26-17-13-11-14-18-26)23-27-19-15-12-16-20-27/h11-20,28-32H,2,10,21-24H2,1,3-9H3/t28-,29+,30+,31+,32+/m0/s1.
What are the key properties of ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate?
ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate has a molecular weight of 625.88 g/mol, XLogP of 6.46, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-(dibenzylamino)-5-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidene-4-trimethylsilyloxypentanoate is sourced from PubChem (CID 10603988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).