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

C23H30N4O4S — CID 18650906

IUPACpropyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C23H30N4O4S/c1-5-12-31-23(28)20(13-16(2)3)26-32(29,30)19-8-6-18(7-9-19)15-27-17(4)25-21-14-24-11-10-22(21)27/h6-11,14,16,20,26H,5,12-13,15H2,1-4H3/t20-/m0/s1
InChIKeyOIPFQFQNGVGEBE-FQEVSTJZSA-N
MW458.58 g/mol
LogP3.43
Rot. Bonds10

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

propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650906) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namepropyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650906
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Namepropyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C23H30N4O4S/c1-5-12-31-23(28)20(13-16(2)3)26-32(29,30)19-8-6-18(7-9-19)15-27-17(4)25-21-14-24-11-10-22(21)27/h6-11,14,16,20,26H,5,12-13,15H2,1-4H3/t20-/m0/s1
InChIKeyOIPFQFQNGVGEBE-FQEVSTJZSA-N
XLogP3.43
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650906) is propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is CCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is OIPFQFQNGVGEBE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-5-12-31-23(28)20(13-16(2)3)26-32(29,30)19-8-6-18(7-9-19)15-27-17(4)25-21-14-24-11-10-22(21)27/h6-11,14,16,20,26H,5,12-13,15H2,1-4H3/t20-/m0/s1.
What are the key properties of propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 458.58 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).