ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate

C22H34N4O3 — CID 22866327

IUPACethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCn1c(C)nc2cnccc21
InChIInChI=1S/C22H34N4O3/c1-5-29-22(28)18(14-16(2)3)25-21(27)10-8-6-7-9-13-26-17(4)24-19-15-23-12-11-20(19)26/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyYWXCCYZYIZLLBI-SFHVURJKSA-N
MW402.54 g/mol
LogP3.78
Rot. Bonds12

About ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate

ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate (PubChem CID 22866327) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
PubChem CID22866327
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCn1c(C)nc2cnccc21
InChIInChI=1S/C22H34N4O3/c1-5-29-22(28)18(14-16(2)3)25-21(27)10-8-6-7-9-13-26-17(4)24-19-15-23-12-11-20(19)26/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,25,27)/t18-/m0/s1
InChIKeyYWXCCYZYIZLLBI-SFHVURJKSA-N
XLogP3.78
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.78
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-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
CID 57264120
ethyl (2S)-4-methyl-2-[methyl-[5-(2-methylimidazo[4,5-c]pyridin-1-yl)pentanoyl]amino]pentanoate
CID 22866351
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
CID 57116228
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
N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbutyl]-N-methyl-8-(2-methylimidazo[4,5-c]pyridin-1-yl)octanamide
CID 19419067
N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)butanoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]butanamide
CID 56994612

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate (CID 22866327) is ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CCCCCCn1c(C)nc2cnccc21.
What is the InChIKey of ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate?
The InChIKey is YWXCCYZYIZLLBI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-5-29-22(28)18(14-16(2)3)25-21(27)10-8-6-7-9-13-26-17(4)24-19-15-23-12-11-20(19)26/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,25,27)/t18-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate?
ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate has a molecular weight of 402.54 g/mol, XLogP of 3.78, 12 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-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate is sourced from PubChem (CID 22866327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).