4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid

C28H38N4O5Si — CID 155634604

IUPAC4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Nc2c(C(=O)O)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H38N4O5Si/c1-20-14-22(17-32(16-20)28(35)37-18-21-8-6-5-7-9-21)30-25-23-10-11-31(19-36-12-13-38(2,3)4)26(23)29-15-24(25)27(33)34/h5-11,15,20,22H,12-14,16-19H2,1-4H3,(H,29,30)(H,33,34)/t20-,22+/m0/s1
InChIKeyATISGHMPWKQOHE-RBBKRZOGSA-N
MW538.72 g/mol
LogP5.51
Rot. Bonds10

About 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 155634604) has the molecular formula C28H38N4O5Si and a molecular weight of 538.72 g/mol. Its IUPAC name is 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID155634604
Molecular FormulaC28H38N4O5Si
Molecular Weight538.72 g/mol
Exact Mass538.26
IUPAC Name4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESC[C@H]1C[C@@H](Nc2c(C(=O)O)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H38N4O5Si/c1-20-14-22(17-32(16-20)28(35)37-18-21-8-6-5-7-9-21)30-25-23-10-11-31(19-36-12-13-38(2,3)4)26(23)29-15-24(25)27(33)34/h5-11,15,20,22H,12-14,16-19H2,1-4H3,(H,29,30)(H,33,34)/t20-,22+/m0/s1
InChIKeyATISGHMPWKQOHE-RBBKRZOGSA-N
XLogP5.51
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 155634604) is 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid is C[C@H]1C[C@@H](Nc2c(C(=O)O)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is ATISGHMPWKQOHE-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H38N4O5Si/c1-20-14-22(17-32(16-20)28(35)37-18-21-8-6-5-7-9-21)30-25-23-10-11-31(19-36-12-13-38(2,3)4)26(23)29-15-24(25)27(33)34/h5-11,15,20,22H,12-14,16-19H2,1-4H3,(H,29,30)(H,33,34)/t20-,22+/m0/s1.
What are the key properties of 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 538.72 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-5-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155634604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).