ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate

C28H32N2O7S — CID 69482824

IUPACethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)CC(O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccccc2)cnc1C(=O)OCC
InChIInChI=1S/C28H32N2O7S/c1-4-36-26(32)17-25(31)30(19-21-11-13-23(14-12-21)38(3,34)35)24-16-22(15-20-9-7-6-8-10-20)18-29-27(24)28(33)37-5-2/h6-14,16,18,25,31H,4-5,15,17,19H2,1-3H3
InChIKeyNESDUOHWYCGTJM-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.53
Rot. Bonds12

About ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate

ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate (PubChem CID 69482824) has the molecular formula C28H32N2O7S and a molecular weight of 540.64 g/mol. Its IUPAC name is ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate
PubChem CID69482824
Molecular FormulaC28H32N2O7S
Molecular Weight540.64 g/mol
Exact Mass540.19
IUPAC Nameethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate
SMILESCCOC(=O)CC(O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccccc2)cnc1C(=O)OCC
InChIInChI=1S/C28H32N2O7S/c1-4-36-26(32)17-25(31)30(19-21-11-13-23(14-12-21)38(3,34)35)24-16-22(15-20-9-7-6-8-10-20)18-29-27(24)28(33)37-5-2/h6-14,16,18,25,31H,4-5,15,17,19H2,1-3H3
InChIKeyNESDUOHWYCGTJM-UHFFFAOYSA-N
XLogP3.53
TPSA123.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate (CID 69482824) is ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate is CCOC(=O)CC(O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(Cc2ccccc2)cnc1C(=O)OCC.
What is the InChIKey of ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate?
The InChIKey is NESDUOHWYCGTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7S/c1-4-36-26(32)17-25(31)30(19-21-11-13-23(14-12-21)38(3,34)35)24-16-22(15-20-9-7-6-8-10-20)18-29-27(24)28(33)37-5-2/h6-14,16,18,25,31H,4-5,15,17,19H2,1-3H3.
What are the key properties of ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate?
ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 3.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-3-[(3-ethoxy-1-hydroxy-3-oxopropyl)-[(4-methylsulfonylphenyl)methyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 69482824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).