(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid

C22H32N4O5 — CID 57116228

IUPAC(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)N(C(=O)CCCCCn1c(C)nc2cnccc21)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H32N4O5/c1-5-31-22(30)26(19(21(28)29)13-15(2)3)20(27)9-7-6-8-12-25-16(4)24-17-14-23-11-10-18(17)25/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyWKAFSJHYDMXYHO-IBGZPJMESA-N
MW432.52 g/mol
LogP3.78
Rot. Bonds11

About (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 57116228) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
PubChem CID57116228
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)N(C(=O)CCCCCn1c(C)nc2cnccc21)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C22H32N4O5/c1-5-31-22(30)26(19(21(28)29)13-15(2)3)20(27)9-7-6-8-12-25-16(4)24-17-14-23-11-10-18(17)25/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,28,29)/t19-/m0/s1
InChIKeyWKAFSJHYDMXYHO-IBGZPJMESA-N
XLogP3.78
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
ethyl (2S)-4-methyl-2-[methyl-[5-(2-methylimidazo[4,5-c]pyridin-1-yl)pentanoyl]amino]pentanoate
CID 22866351
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
ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
CID 22866327
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
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-[(2S)-4-methyl-1-oxopentan-2-yl]butanamide
CID 54221045
ethyl (2S)-4-methyl-2-[8-(2-methylimidazo[4,5-c]pyridin-3-yl)octanoylamino]pentanoate
CID 57264120
4-(2-methylimidazo[4,5-c]pyridin-1-yl)butan-1-amine
CID 19864517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid (CID 57116228) is (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid is CCOC(=O)N(C(=O)CCCCCn1c(C)nc2cnccc21)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WKAFSJHYDMXYHO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N4O5/c1-5-31-22(30)26(19(21(28)29)13-15(2)3)20(27)9-7-6-8-12-25-16(4)24-17-14-23-11-10-18(17)25/h10-11,14-15,19H,5-9,12-13H2,1-4H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 57116228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).