2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate

C40H47NO5Si — CID 11990958

IUPAC2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate
SMILESC/C=C(\C(=O)OCC[Si](C)(C)C)c1cc(C[C@@H](C(=O)OC)N(Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H47NO5Si/c1-6-35(39(42)45-24-25-47(3,4)5)36-26-34(22-23-38(36)46-30-33-20-14-9-15-21-33)27-37(40(43)44-2)41(28-31-16-10-7-11-17-31)29-32-18-12-8-13-19-32/h6-23,26,37H,24-25,27-30H2,1-5H3/b35-6-/t37-/m0/s1
InChIKeyXTXFSARIISIPLV-WREKCDELSA-N
MW649.90 g/mol
LogP8.34
Rot. Bonds16

About 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate

2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate (PubChem CID 11990958) has the molecular formula C40H47NO5Si and a molecular weight of 649.90 g/mol. Its IUPAC name is 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate
PubChem CID11990958
Molecular FormulaC40H47NO5Si
Molecular Weight649.90 g/mol
Exact Mass649.32
IUPAC Name2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate
SMILESC/C=C(\C(=O)OCC[Si](C)(C)C)c1cc(C[C@@H](C(=O)OC)N(Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C40H47NO5Si/c1-6-35(39(42)45-24-25-47(3,4)5)36-26-34(22-23-38(36)46-30-33-20-14-9-15-21-33)27-37(40(43)44-2)41(28-31-16-10-7-11-17-31)29-32-18-12-8-13-19-32/h6-23,26,37H,24-25,27-30H2,1-5H3/b35-6-/t37-/m0/s1
InChIKeyXTXFSARIISIPLV-WREKCDELSA-N
XLogP8.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.90
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,4-bis(phenylmethoxy)phenyl]-2-(dibenzylamino)propanoic acid
CID 146659614
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
benzyl (2S)-2-(dibenzylamino)-3-(4-pyridin-2-ylphenyl)propanoate
CID 42626105
ethane;ethene;methyl 2-(dibenzylamino)-3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylpropanoate
CID 143072881
4-O-tert-butyl 1-O-methyl (2R)-3-[(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]-2-propylbutanedioate
CID 10532417
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate?
The IUPAC name of 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate (CID 11990958) is 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate?
The canonical SMILES for 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate is C/C=C(\C(=O)OCC[Si](C)(C)C)c1cc(C[C@@H](C(=O)OC)N(Cc2ccccc2)Cc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate?
The InChIKey is XTXFSARIISIPLV-WREKCDELSA-N. The full InChI is InChI=1S/C40H47NO5Si/c1-6-35(39(42)45-24-25-47(3,4)5)36-26-34(22-23-38(36)46-30-33-20-14-9-15-21-33)27-37(40(43)44-2)41(28-31-16-10-7-11-17-31)29-32-18-12-8-13-19-32/h6-23,26,37H,24-25,27-30H2,1-5H3/b35-6-/t37-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate?
2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate has a molecular weight of 649.90 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (Z)-2-[5-[(2S)-2-(dibenzylamino)-3-methoxy-3-oxopropyl]-2-phenylmethoxyphenyl]but-2-enoate is sourced from PubChem (CID 11990958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).