1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate

C36H46N2O6Si2 — CID 177338188

IUPAC1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)c1OC(=O)CC1CC1
InChIInChI=1S/C36H46N2O6Si2/c1-23(38-35(40)33-34(30(42-3)20-21-37-33)44-31(39)22-25-10-11-25)36(41)43-24(2)32(26-12-16-28(17-13-26)45(4,5)6)27-14-18-29(19-15-27)46(7,8)9/h12-21,23,25H,10-11,22H2,1-9H3,(H,38,40)/t23-/m0/s1
InChIKeyOATDDROBEARXKR-QHCPKHFHSA-N
MW658.94 g/mol
LogP6.03
Rot. Bonds12

About 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate

1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 177338188) has the molecular formula C36H46N2O6Si2 and a molecular weight of 658.94 g/mol. Its IUPAC name is 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID177338188
Molecular FormulaC36H46N2O6Si2
Molecular Weight658.94 g/mol
Exact Mass658.29
IUPAC Name1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)c1OC(=O)CC1CC1
InChIInChI=1S/C36H46N2O6Si2/c1-23(38-35(40)33-34(30(42-3)20-21-37-33)44-31(39)22-25-10-11-25)36(41)43-24(2)32(26-12-16-28(17-13-26)45(4,5)6)27-14-18-29(19-15-27)46(7,8)9/h12-21,23,25H,10-11,22H2,1-9H3,(H,38,40)/t23-/m0/s1
InChIKeyOATDDROBEARXKR-QHCPKHFHSA-N
XLogP6.03
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 177338188) is 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)OC(C)=C(c2ccc([Si](C)(C)C)cc2)c2ccc([Si](C)(C)C)cc2)c1OC(=O)CC1CC1.
What is the InChIKey of 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is OATDDROBEARXKR-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H46N2O6Si2/c1-23(38-35(40)33-34(30(42-3)20-21-37-33)44-31(39)22-25-10-11-25)36(41)43-24(2)32(26-12-16-28(17-13-26)45(4,5)6)27-14-18-29(19-15-27)46(7,8)9/h12-21,23,25H,10-11,22H2,1-9H3,(H,38,40)/t23-/m0/s1.
What are the key properties of 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate?
1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 658.94 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-trimethylsilylphenyl)prop-1-en-2-yl (2S)-2-[[3-(2-cyclopropylacetyl)oxy-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 177338188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).