[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C49H74N2O12Si — CID 135003541

IUPAC[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](N(C=O)C(Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C49H74N2O12Si/c1-45(2,3)41(54)58-29-35-36(61-42(55)46(4,5)6)37(62-43(56)47(7,8)9)38(63-44(57)48(10,11)12)40(60-35)51(30-52)34(27-31-23-19-18-20-24-31)39(53)50-33-26-22-21-25-32(33)28-59-64(16,17)49(13,14)15/h18-26,30,34-38,40H,27-29H2,1-17H3,(H,50,53)/t34?,35?,36-,37?,38?,40+/m0/s1
InChIKeyPEAAYIHFXIDLIE-DGJPDUICSA-N
MW911.22 g/mol
LogP8.40
Rot. Bonds15

About [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135003541) has the molecular formula C49H74N2O12Si and a molecular weight of 911.22 g/mol. Its IUPAC name is [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID135003541
Molecular FormulaC49H74N2O12Si
Molecular Weight911.22 g/mol
Exact Mass910.50
IUPAC Name[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](N(C=O)C(Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C49H74N2O12Si/c1-45(2,3)41(54)58-29-35-36(61-42(55)46(4,5)6)37(62-43(56)47(7,8)9)38(63-44(57)48(10,11)12)40(60-35)51(30-52)34(27-31-23-19-18-20-24-31)39(53)50-33-26-22-21-25-32(33)28-59-64(16,17)49(13,14)15/h18-26,30,34-38,40H,27-29H2,1-17H3,(H,50,53)/t34?,35?,36-,37?,38?,40+/m0/s1
InChIKeyPEAAYIHFXIDLIE-DGJPDUICSA-N
XLogP8.40
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.22
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 135003541) is [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1O[C@@H](N(C=O)C(Cc2ccccc2)C(=O)Nc2ccccc2CO[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PEAAYIHFXIDLIE-DGJPDUICSA-N. The full InChI is InChI=1S/C49H74N2O12Si/c1-45(2,3)41(54)58-29-35-36(61-42(55)46(4,5)6)37(62-43(56)47(7,8)9)38(63-44(57)48(10,11)12)40(60-35)51(30-52)34(27-31-23-19-18-20-24-31)39(53)50-33-26-22-21-25-32(33)28-59-64(16,17)49(13,14)15/h18-26,30,34-38,40H,27-29H2,1-17H3,(H,50,53)/t34?,35?,36-,37?,38?,40+/m0/s1.
What are the key properties of [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 911.22 g/mol, XLogP of 8.40, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxo-3-phenylpropan-2-yl]-formylamino]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135003541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).