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

C34H49NO8Si — CID 10817769

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-oxo-4-trimethylsilyloxypentanoate
SMILESCCOC(=O)C(=O)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
InChIInChI=1S/C34H49NO8Si/c1-9-38-32(37)26(36)20-27(43-44(6,7)8)29(31-30(41-34(4,5)42-31)28-23-39-33(2,3)40-28)35(21-24-16-12-10-13-17-24)22-25-18-14-11-15-19-25/h10-19,27-31H,9,20-23H2,1-8H3/t27-,28+,29+,30+,31+/m0/s1
InChIKeyXZCIBPCIPRTDDA-SIMGMAISSA-N
MW627.85 g/mol
LogP5.47
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-oxo-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-oxo-4-trimethylsilyloxypentanoate (PubChem CID 10817769) has the molecular formula C34H49NO8Si and a molecular weight of 627.85 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-oxo-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-oxo-4-trimethylsilyloxypentanoate
PubChem CID10817769
Molecular FormulaC34H49NO8Si
Molecular Weight627.85 g/mol
Exact Mass627.32
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-oxo-4-trimethylsilyloxypentanoate
SMILESCCOC(=O)C(=O)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
InChIInChI=1S/C34H49NO8Si/c1-9-38-32(37)26(36)20-27(43-44(6,7)8)29(31-30(41-34(4,5)42-31)28-23-39-33(2,3)40-28)35(21-24-16-12-10-13-17-24)22-25-18-14-11-15-19-25/h10-19,27-31H,9,20-23H2,1-8H3/t27-,28+,29+,30+,31+/m0/s1
InChIKeyXZCIBPCIPRTDDA-SIMGMAISSA-N
XLogP5.47
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-oxo-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 (3S,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate
CID 10256499
ethyl (3R,4R,5R)-4-(dibenzylamino)-3-hydroxy-5-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pentanoate
CID 10414677
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-methylidene-4-trimethylsilyloxypentanoate
CID 10603988
(4R,5R)-5-[(S)-[(2R)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10884818
(4S,5S,6S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 10895104
methyl (2S,3R)-3-(dibenzylamino)-2-methoxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11103514
methyl (2S,3R)-3-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolane-2-carboxylate
CID 11353215
(4S,5S)-5-[(R)-[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11812364

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-oxo-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-oxo-4-trimethylsilyloxypentanoate (CID 10817769) 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-oxo-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-oxo-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-oxo-4-trimethylsilyloxypentanoate is CCOC(=O)C(=O)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.
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-oxo-4-trimethylsilyloxypentanoate?
The InChIKey is XZCIBPCIPRTDDA-SIMGMAISSA-N. The full InChI is InChI=1S/C34H49NO8Si/c1-9-38-32(37)26(36)20-27(43-44(6,7)8)29(31-30(41-34(4,5)42-31)28-23-39-33(2,3)40-28)35(21-24-16-12-10-13-17-24)22-25-18-14-11-15-19-25/h10-19,27-31H,9,20-23H2,1-8H3/t27-,28+,29+,30+,31+/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-oxo-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-oxo-4-trimethylsilyloxypentanoate has a molecular weight of 627.85 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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-oxo-4-trimethylsilyloxypentanoate is sourced from PubChem (CID 10817769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).