2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

C32H39N5O4 — CID 170325022

IUPAC2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCNCC2CC)c(C(=O)NC2CCN(C(=O)O)C2Cc2ccccc2)n1
InChIInChI=1S/C32H39N5O4/c1-3-23-21-33-17-19-36(23)27-15-14-25(24-12-8-9-13-29(24)41-4-2)34-30(27)31(38)35-26-16-18-37(32(39)40)28(26)20-22-10-6-5-7-11-22/h5-15,23,26,28,33H,3-4,16-21H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyQRSKZKAKJJAHOI-UHFFFAOYSA-N
MW557.70 g/mol
LogP4.43
Rot. Bonds9

About 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid

2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 170325022) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID170325022
Molecular FormulaC32H39N5O4
Molecular Weight557.70 g/mol
Exact Mass557.30
IUPAC Name2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(N2CCNCC2CC)c(C(=O)NC2CCN(C(=O)O)C2Cc2ccccc2)n1
InChIInChI=1S/C32H39N5O4/c1-3-23-21-33-17-19-36(23)27-15-14-25(24-12-8-9-13-29(24)41-4-2)34-30(27)31(38)35-26-16-18-37(32(39)40)28(26)20-22-10-6-5-7-11-22/h5-15,23,26,28,33H,3-4,16-21H2,1-2H3,(H,35,38)(H,39,40)
InChIKeyQRSKZKAKJJAHOI-UHFFFAOYSA-N
XLogP4.43
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid (CID 170325022) is 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is CCOc1ccccc1-c1ccc(N2CCNCC2CC)c(C(=O)NC2CCN(C(=O)O)C2Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is QRSKZKAKJJAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4/c1-3-23-21-33-17-19-36(23)27-15-14-25(24-12-8-9-13-29(24)41-4-2)34-30(27)31(38)35-26-16-18-37(32(39)40)28(26)20-22-10-6-5-7-11-22/h5-15,23,26,28,33H,3-4,16-21H2,1-2H3,(H,35,38)(H,39,40).
What are the key properties of 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid?
2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 557.70 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[6-(2-ethoxyphenyl)-3-(2-ethylpiperazin-1-yl)pyridine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170325022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).