ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate

C22H34N4O3 — CID 67745009

IUPACethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCn1ccc2nc(C)nc-2c1
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/t20-/m0/s1
InChIKeyFMKIAWPJOKZYTR-FQEVSTJZSA-N
MW402.54 g/mol
LogP3.69
Rot. Bonds11

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

ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate (PubChem CID 67745009) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate
PubChem CID67745009
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Nameethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCn1ccc2nc(C)nc-2c1
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/t20-/m0/s1
InChIKeyFMKIAWPJOKZYTR-FQEVSTJZSA-N
XLogP3.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-5-yl)octanoylamino]pentanoate
CID 67745017
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-[methyl-[6-(2-methyl-3H-imidazo[4,5-c]pyridin-5-ium-5-yl)hexanoyl]amino]pentanoate
CID 22866369
(2S)-4-methyl-2-[methyl(octanoyl)amino]pentanoic acid
CID 10945558
ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
CID 79102011
ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
CID 66405802
(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
CID 22866402
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-[(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
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
CID 57116228

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate (CID 67745009) is ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)N(C)C(=O)CCCCCn1ccc2nc(C)nc-2c1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate?
The InChIKey is FMKIAWPJOKZYTR-FQEVSTJZSA-N. 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/t20-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate has a molecular weight of 402.54 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-5-yl)hexanoyl]amino]pentanoate is sourced from PubChem (CID 67745009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).