ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

C26H36N4O6S — CID 67626204

IUPACethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(Cn2c(C)nc3c2C=CNC3)cc1
InChIInChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,18,24,27H,6-7,14-17H2,1-5H3/t24-/m0/s1
InChIKeyDYGGQHMJSPJIAK-DEOSSOPVSA-N
MW532.66 g/mol
LogP2.85
Rot. Bonds12

About ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 67626204) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID67626204
Molecular FormulaC26H36N4O6S
Molecular Weight532.66 g/mol
Exact Mass532.24
IUPAC Nameethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(Cn2c(C)nc3c2C=CNC3)cc1
InChIInChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,18,24,27H,6-7,14-17H2,1-5H3/t24-/m0/s1
InChIKeyDYGGQHMJSPJIAK-DEOSSOPVSA-N
XLogP2.85
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (CID 67626204) is ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)CN([C@@H](CC(C)C)C(=O)OCC)S(=O)(=O)c1ccc(Cn2c(C)nc3c2C=CNC3)cc1.
What is the InChIKey of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is DYGGQHMJSPJIAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-6-35-25(31)17-30(24(14-18(3)4)26(32)36-7-2)37(33,34)21-10-8-20(9-11-21)16-29-19(5)28-22-15-27-13-12-23(22)29/h8-13,18,24,27H,6-7,14-17H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 532.66 g/mol, XLogP of 2.85, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-ethoxy-2-oxoethyl)-[4-[(2-methyl-4,5-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 67626204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).