ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

C22H28N4O4S — CID 18650903

IUPACethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C22H28N4O4S/c1-5-30-22(27)19(12-15(2)3)25-31(28,29)18-8-6-17(7-9-18)14-26-16(4)24-20-13-23-11-10-21(20)26/h6-11,13,15,19,25H,5,12,14H2,1-4H3/t19-/m0/s1
InChIKeyPHWQNWSJOSVSRA-IBGZPJMESA-N
MW444.56 g/mol
LogP3.04
Rot. Bonds9

About ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate

ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650903) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650903
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C22H28N4O4S/c1-5-30-22(27)19(12-15(2)3)25-31(28,29)18-8-6-17(7-9-18)14-26-16(4)24-20-13-23-11-10-21(20)26/h6-11,13,15,19,25H,5,12,14H2,1-4H3/t19-/m0/s1
InChIKeyPHWQNWSJOSVSRA-IBGZPJMESA-N
XLogP3.04
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650903) is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is PHWQNWSJOSVSRA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-30-22(27)19(12-15(2)3)25-31(28,29)18-8-6-17(7-9-18)14-26-16(4)24-20-13-23-11-10-21(20)26/h6-11,13,15,19,25H,5,12,14H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 444.56 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).