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

C24H32N4O4S — CID 18650905

IUPACbutyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C24H32N4O4S/c1-5-6-13-32-24(29)21(14-17(2)3)27-33(30,31)20-9-7-19(8-10-20)16-28-18(4)26-22-15-25-12-11-23(22)28/h7-12,15,17,21,27H,5-6,13-14,16H2,1-4H3/t21-/m0/s1
InChIKeyCSUDZEKVJJJCCC-NRFANRHFSA-N
MW472.61 g/mol
LogP3.82
Rot. Bonds11

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

butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650905) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namebutyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650905
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Namebutyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C24H32N4O4S/c1-5-6-13-32-24(29)21(14-17(2)3)27-33(30,31)20-9-7-19(8-10-20)16-28-18(4)26-22-15-25-12-11-23(22)28/h7-12,15,17,21,27H,5-6,13-14,16H2,1-4H3/t21-/m0/s1
InChIKeyCSUDZEKVJJJCCC-NRFANRHFSA-N
XLogP3.82
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650905) is butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is CCCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is CSUDZEKVJJJCCC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-5-6-13-32-24(29)21(14-17(2)3)27-33(30,31)20-9-7-19(8-10-20)16-28-18(4)26-22-15-25-12-11-23(22)28/h7-12,15,17,21,27H,5-6,13-14,16H2,1-4H3/t21-/m0/s1.
What are the key properties of butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate?
butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 472.61 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).