1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

C29H44N4O4Si — CID 10075975

IUPAC1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[Si](C)(C)CCOCn1ccnc1C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C29H44N4O4Si/c1-38(2,3)21-20-37-22-31-19-16-30-28(31)27(35)24-13-8-18-33(24)29(36)25-14-9-17-32(25)26(34)15-7-12-23-10-5-4-6-11-23/h4-6,10-11,16,19,24-25,27,35H,7-9,12-15,17-18,20-22H2,1-3H3/t24-,25-,27?/m0/s1
InChIKeyWGTLSZLOJMDGTA-MVAOMIMOSA-N
MW540.78 g/mol
LogP4.23
Rot. Bonds12

About 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 10075975) has the molecular formula C29H44N4O4Si and a molecular weight of 540.78 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID10075975
Molecular FormulaC29H44N4O4Si
Molecular Weight540.78 g/mol
Exact Mass540.31
IUPAC Name1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[Si](C)(C)CCOCn1ccnc1C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C29H44N4O4Si/c1-38(2,3)21-20-37-22-31-19-16-30-28(31)27(35)24-13-8-18-33(24)29(36)25-14-9-17-32(25)26(34)15-7-12-23-10-5-4-6-11-23/h4-6,10-11,16,19,24-25,27,35H,7-9,12-15,17-18,20-22H2,1-3H3/t24-,25-,27?/m0/s1
InChIKeyWGTLSZLOJMDGTA-MVAOMIMOSA-N
XLogP4.23
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[(2S)-2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 22864567
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
4-phenyl-1-[(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 155518457
1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
1-[(2S)-2-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]octan-1-one
CID 57232189
1-[(2S)-2-[(2S)-2-(2-methyltetrazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 164615681
4-phenyl-1-[2-[6-(2-propan-2-ylimidazol-1-yl)pyrazin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 110267789
1-[(3S)-3-[(2S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-phenylbutan-1-one
CID 101154219

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 10075975) is 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is C[Si](C)(C)CCOCn1ccnc1C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is WGTLSZLOJMDGTA-MVAOMIMOSA-N. The full InChI is InChI=1S/C29H44N4O4Si/c1-38(2,3)21-20-37-22-31-19-16-30-28(31)27(35)24-13-8-18-33(24)29(36)25-14-9-17-32(25)26(34)15-7-12-23-10-5-4-6-11-23/h4-6,10-11,16,19,24-25,27,35H,7-9,12-15,17-18,20-22H2,1-3H3/t24-,25-,27?/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 540.78 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 10075975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).