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

C23H36N4O3 — CID 67745017

IUPACethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1ccc2nc(C)nc-2c1
InChIInChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-13-27-14-12-19-21(16-27)25-18(4)24-19/h12,14,16-17,20H,5-11,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyHIQDFZJBJGRUSB-FQEVSTJZSA-N
MW416.57 g/mol
LogP4.13
Rot. Bonds13

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

ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate (PubChem CID 67745017) 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-5-yl)octanoylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate
PubChem CID67745017
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Nameethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1ccc2nc(C)nc-2c1
InChIInChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-13-27-14-12-19-21(16-27)25-18(4)24-19/h12,14,16-17,20H,5-11,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1
InChIKeyHIQDFZJBJGRUSB-FQEVSTJZSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate
CID 67745009
ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
CID 57264120
ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
CID 22866327
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate (CID 67745017) is ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCCn1ccc2nc(C)nc-2c1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate?
The InChIKey is HIQDFZJBJGRUSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-5-30-23(29)20(15-17(2)3)26-22(28)11-9-7-6-8-10-13-27-14-12-19-21(16-27)25-18(4)24-19/h12,14,16-17,20H,5-11,13,15H2,1-4H3,(H,26,28)/t20-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate?
ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-5-yl)octanoylamino]pentanoate has a molecular weight of 416.57 g/mol, XLogP of 4.13, 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-5-yl)octanoylamino]pentanoate is sourced from PubChem (CID 67745017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).