2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

C24H32N4O5S — CID 18650986

IUPAC2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCOCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C24H32N4O5S/c1-5-32-12-13-33-24(29)22(14-16(2)3)28-34(30,31)19-8-6-18(7-9-19)15-21-23-20(10-11-25-21)26-17(4)27-23/h6-11,16,22,28H,5,12-15H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKeyTVDYYAZTXIJOIH-QFIPXVFZSA-N
MW488.61 g/mol
LogP3.13
Rot. Bonds12

About 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate

2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (PubChem CID 18650986) has the molecular formula C24H32N4O5S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
PubChem CID18650986
Molecular FormulaC24H32N4O5S
Molecular Weight488.61 g/mol
Exact Mass488.21
IUPAC Name2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate
SMILESCCOCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1
InChIInChI=1S/C24H32N4O5S/c1-5-32-12-13-33-24(29)22(14-16(2)3)28-34(30,31)19-8-6-18(7-9-19)15-21-23-20(10-11-25-21)26-17(4)27-23/h6-11,16,22,28H,5,12-15H2,1-4H3,(H,26,27)/t22-/m0/s1
InChIKeyTVDYYAZTXIJOIH-QFIPXVFZSA-N
XLogP3.13
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-ethoxy-3-methylpentan-2-yl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 18649576
[(2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonyl-propylamino]pentyl] acetate
CID 22861068
4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]-N-[(2S)-4-methyl-1-morpholin-4-ylpentan-2-yl]benzenesulfonamide
CID 67624724
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
tert-butyl (2S)-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]propanoate
CID 57004123
[(2S)-4-methyl-2-[methyl-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentyl] 3-chlorobenzoate
CID 22861042
N-(2-methoxy-4-methylpentan-3-yl)-N-methyl-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]benzenesulfonamide
CID 19387815
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
[6-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-1H-indol-3-yl]-[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]methanone
CID 70112226
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The IUPAC name of 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate (CID 18650986) is 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The canonical SMILES for 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is CCOCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(Cc2nccc3[nH]c(C)nc23)cc1.
What is the InChIKey of 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
The InChIKey is TVDYYAZTXIJOIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N4O5S/c1-5-32-12-13-33-24(29)22(14-16(2)3)28-34(30,31)19-8-6-18(7-9-19)15-21-23-20(10-11-25-21)26-17(4)27-23/h6-11,16,22,28H,5,12-15H2,1-4H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate?
2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate has a molecular weight of 488.61 g/mol, XLogP of 3.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl (2S)-4-methyl-2-[[4-[(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)methyl]phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 18650986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).