tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate

C35H53NO4Si — CID 135033608

IUPACtert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@@H](O[Si](CC)(CC)CC)[C@@H]([C@@H](C(=O)OC(C)(C)C)[C@@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H53NO4Si/c1-10-21-31(40-41(12-3,13-4)14-5)33(32(30(37)11-2)34(38)39-35(7,8)9)36(26-28-22-17-15-18-23-28)27(6)29-24-19-16-20-25-29/h10-11,15-20,22-25,27,30-33,37H,1-2,12-14,21,26H2,3-9H3/t27-,30-,31+,32-,33-/m0/s1
InChIKeyLKXQTFLSCFYQPE-IJXSEIHBSA-N
MW579.90 g/mol
LogP8.09
Rot. Bonds17

About tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate

tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate (PubChem CID 135033608) has the molecular formula C35H53NO4Si and a molecular weight of 579.90 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate
PubChem CID135033608
Molecular FormulaC35H53NO4Si
Molecular Weight579.90 g/mol
Exact Mass579.37
IUPAC Nametert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate
SMILESC=CC[C@@H](O[Si](CC)(CC)CC)[C@@H]([C@@H](C(=O)OC(C)(C)C)[C@@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C35H53NO4Si/c1-10-21-31(40-41(12-3,13-4)14-5)33(32(30(37)11-2)34(38)39-35(7,8)9)36(26-28-22-17-15-18-23-28)27(6)29-24-19-16-20-25-29/h10-11,15-20,22-25,27,30-33,37H,1-2,12-14,21,26H2,3-9H3/t27-,30-,31+,32-,33-/m0/s1
InChIKeyLKXQTFLSCFYQPE-IJXSEIHBSA-N
XLogP8.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.90
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate with MolForge

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Related Compounds

tert-butyl (2S,3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylbutanoate
CID 24745407
methyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-4-tri(propan-2-yl)silyloxybutanoate
CID 24754732
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032594
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 135032782
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032793
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135032937
tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
CID 135033432
tert-butyl (1S,6R,7R)-7-[benzyl-[(1S)-1-phenylethyl]amino]-6-hydroxycyclohept-3-ene-1-carboxylate
CID 135033433
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1R)-1-hydroxyprop-2-enyl]hept-6-enoate
CID 135033434
(E)-(2R,3S)-2-((1'S)-1'-Tert-butyldimethylsiloxyethyl)-3-(N-benzyl-tert-butyloxycarbonylamino)-5-phenyl-4-pentenoic acid
CID 134747923
tert-butyl (2S,3R,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylpentanoate
CID 10055236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate?
The IUPAC name of tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate (CID 135033608) is tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate.
What is the SMILES notation for tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate?
The canonical SMILES for tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate is C=CC[C@@H](O[Si](CC)(CC)CC)[C@@H]([C@@H](C(=O)OC(C)(C)C)[C@@H](O)C=C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate?
The InChIKey is LKXQTFLSCFYQPE-IJXSEIHBSA-N. The full InChI is InChI=1S/C35H53NO4Si/c1-10-21-31(40-41(12-3,13-4)14-5)33(32(30(37)11-2)34(38)39-35(7,8)9)36(26-28-22-17-15-18-23-28)27(6)29-24-19-16-20-25-29/h10-11,15-20,22-25,27,30-33,37H,1-2,12-14,21,26H2,3-9H3/t27-,30-,31+,32-,33-/m0/s1.
What are the key properties of tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate?
tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate has a molecular weight of 579.90 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-[(1S)-1-hydroxyprop-2-enyl]-4-triethylsilyloxyhept-6-enoate is sourced from PubChem (CID 135033608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).