[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate

C44H66N2O10Si — CID 134870500

IUPAC[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N(C=O)[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C44H66N2O10Si/c1-41(2,3)38(49)53-26-31-34(55-39(50)42(4,5)6)27-52-37(35(31)56-40(51)43(7,8)9)46(28-47)33(24-29-20-16-15-17-21-29)36(48)45-32-23-19-18-22-30(32)25-54-57(13,14)44(10,11)12/h15-23,28,31,33-35,37H,24-27H2,1-14H3,(H,45,48)/t31-,33+,34-,35+,37+/m1/s1
InChIKeyHCHDJCNHRHBEGN-OOSZOFLDSA-N
MW811.10 g/mol
LogP7.69
Rot. Bonds14

About [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate

[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134870500) has the molecular formula C44H66N2O10Si and a molecular weight of 811.10 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate
PubChem CID134870500
Molecular FormulaC44H66N2O10Si
Molecular Weight811.10 g/mol
Exact Mass810.45
IUPAC Name[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N(C=O)[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)OC[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C44H66N2O10Si/c1-41(2,3)38(49)53-26-31-34(55-39(50)42(4,5)6)27-52-37(35(31)56-40(51)43(7,8)9)46(28-47)33(24-29-20-16-15-17-21-29)36(48)45-32-23-19-18-22-30(32)25-54-57(13,14)44(10,11)12/h15-23,28,31,33-35,37H,24-27H2,1-14H3,(H,45,48)/t31-,33+,34-,35+,37+/m1/s1
InChIKeyHCHDJCNHRHBEGN-OOSZOFLDSA-N
XLogP7.69
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.10
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate (CID 134870500) is [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](N(C=O)[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)OC[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HCHDJCNHRHBEGN-OOSZOFLDSA-N. The full InChI is InChI=1S/C44H66N2O10Si/c1-41(2,3)38(49)53-26-31-34(55-39(50)42(4,5)6)27-52-37(35(31)56-40(51)43(7,8)9)46(28-47)33(24-29-20-16-15-17-21-29)36(48)45-32-23-19-18-22-30(32)25-54-57(13,14)44(10,11)12/h15-23,28,31,33-35,37H,24-27H2,1-14H3,(H,45,48)/t31-,33+,34-,35+,37+/m1/s1.
What are the key properties of [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate?
[(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 811.10 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-2-[[(2S)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,5-bis(2,2-dimethylpropanoyloxy)oxan-4-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134870500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).