ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate

C32H31N3O6 — CID 59982663

IUPACethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN(CC(=O)c1cc(CO)cc(Cc2ccccn2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H31N3O6/c1-2-40-31(38)30-26(11-8-14-34-30)19-35(32(39)41-22-23-9-4-3-5-10-23)20-29(37)27-16-24(15-25(17-27)21-36)18-28-12-6-7-13-33-28/h3-17,36H,2,18-22H2,1H3
InChIKeyYALJAGSLCUNCGT-UHFFFAOYSA-N
MW553.62 g/mol
LogP4.76
Rot. Bonds12

About ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate

ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate (PubChem CID 59982663) has the molecular formula C32H31N3O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate
PubChem CID59982663
Molecular FormulaC32H31N3O6
Molecular Weight553.62 g/mol
Exact Mass553.22
IUPAC Nameethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN(CC(=O)c1cc(CO)cc(Cc2ccccn2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H31N3O6/c1-2-40-31(38)30-26(11-8-14-34-30)19-35(32(39)41-22-23-9-4-3-5-10-23)20-29(37)27-16-24(15-25(17-27)21-36)18-28-12-6-7-13-33-28/h3-17,36H,2,18-22H2,1H3
InChIKeyYALJAGSLCUNCGT-UHFFFAOYSA-N
XLogP4.76
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate (CID 59982663) is ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1CN(CC(=O)c1cc(CO)cc(Cc2ccccn2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
The InChIKey is YALJAGSLCUNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O6/c1-2-40-31(38)30-26(11-8-14-34-30)19-35(32(39)41-22-23-9-4-3-5-10-23)20-29(37)27-16-24(15-25(17-27)21-36)18-28-12-6-7-13-33-28/h3-17,36H,2,18-22H2,1H3.
What are the key properties of ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate?
ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[2-[3-(hydroxymethyl)-5-(pyridin-2-ylmethyl)phenyl]-2-oxoethyl]-phenylmethoxycarbonylamino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59982663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).