ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate

C22H35N4O3+ — CID 22866369

IUPACethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCC[n+]1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C22H34N4O3/c1-6-29-22(28)20(14-16(2)3)25(5)21(27)10-8-7-9-12-26-13-11-18-19(15-26)24-17(4)23-18/h11,13,15-16,20H,6-10,12,14H2,1-5H3/p+1/t20-/m0/s1
InChIKeyFMKIAWPJOKZYTR-FQEVSTJZSA-O
MW403.55 g/mol
LogP3.16
Rot. Bonds11

About ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate (PubChem CID 22866369) has the molecular formula C22H35N4O3+ and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate
PubChem CID22866369
Molecular FormulaC22H35N4O3+
Molecular Weight403.55 g/mol
Exact Mass403.27
IUPAC Nameethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCC[n+]1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C22H34N4O3/c1-6-29-22(28)20(14-16(2)3)25(5)21(27)10-8-7-9-12-26-13-11-18-19(15-26)24-17(4)23-18/h11,13,15-16,20H,6-10,12,14H2,1-5H3/p+1/t20-/m0/s1
InChIKeyFMKIAWPJOKZYTR-FQEVSTJZSA-O
XLogP3.16
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2S)-4-methyl-2-[methyl-[5-(2-methylimidazo[4,5-c]pyridin-1-yl)pentanoyl]amino]pentanoate
CID 22866351
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
CID 22866402
ethyl 2-hydroxy-2-(2-methyl-3H-benzimidazol-5-yl)acetate
CID 117340177
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
N-methyl-9-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[9-(2-methylimidazo[4,5-c]pyridin-1-yl)nonanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]nonanamide
CID 57183476
N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]octanamide
CID 57034860
N-methyl-7-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]heptanamide
CID 57215040
2-(4-methyl-2-pyridinyl)-5-octyl-3H-imidazo[4,5-c]pyridin-5-ium
CID 15083181
4-amino-1-(2-methyl-3H-benzimidazol-5-yl)pentan-1-one
CID 116916248
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
CID 57116228
3-amino-N-methyl-N-[2-(2-methyl-3H-benzimidazol-5-yl)ethyl]propanamide
CID 115153098

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate (CID 22866369) is ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCC[n+]1ccc2nc(C)[nH]c2c1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate?
The InChIKey is FMKIAWPJOKZYTR-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H34N4O3/c1-6-29-22(28)20(14-16(2)3)25(5)21(27)10-8-7-9-12-26-13-11-18-19(15-26)24-17(4)23-18/h11,13,15-16,20H,6-10,12,14H2,1-5H3/p+1/t20-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate has a molecular weight of 403.55 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate is sourced from PubChem (CID 22866369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).