ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate

C23H36N4O3 — CID 57264120

IUPACethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1c(C)nc2ccncc21
InChIInChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-14-27-18(4)25-19-12-13-24-16-21(19)27/h12-13,16-17,20H,5-11,14-15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyOTEBRHOUIMBHGZ-FQEVSTJZSA-N
MW416.57 g/mol
LogP4.17
Rot. Bonds13

About ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate

ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate (PubChem CID 57264120) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
PubChem CID57264120
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nameethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1c(C)nc2ccncc21
InChIInChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-14-27-18(4)25-19-12-13-24-16-21(19)27/h12-13,16-17,20H,5-11,14-15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyOTEBRHOUIMBHGZ-FQEVSTJZSA-N
XLogP4.17
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]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-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
CID 22866327
ethyl (2S)-4-methyl-2-[methyl-[5-(2-methylimidazo[4,5-c]pyridin-1-yl)pentanoyl]amino]pentanoate
CID 22866351
ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate
CID 67745017
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
CID 57116228
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate
CID 54162017
(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
CID 22866402
N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylpentyl]-8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanamide
CID 57204058
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
N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 54221045

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate (CID 57264120) is ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1c(C)nc2ccncc21.
What is the InChIKey of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate?
The InChIKey is OTEBRHOUIMBHGZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-14-27-18(4)25-19-12-13-24-16-21(19)27/h12-13,16-17,20H,5-11,14-15H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate?
ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate has a molecular weight of 416.57 g/mol, XLogP of 4.17, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate is sourced from PubChem (CID 57264120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).