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

C20H30N4O3 — CID 22866402

IUPAC(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
SMILESCc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N4O3/c1-14(2)12-18(20(26)27)23(4)19(25)8-6-5-7-11-24-15(3)22-16-13-21-10-9-17(16)24/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyRWXMNXBAEMJTNG-SFHVURJKSA-N
MW374.49 g/mol
LogP3.26
Rot. Bonds10

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

(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid (PubChem CID 22866402) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
PubChem CID22866402
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid
SMILESCc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C20H30N4O3/c1-14(2)12-18(20(26)27)23(4)19(25)8-6-5-7-11-24-15(3)22-16-13-21-10-9-17(16)24/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,26,27)/t18-/m0/s1
InChIKeyRWXMNXBAEMJTNG-SFHVURJKSA-N
XLogP3.26
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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
(2S)-2-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-4-methylpentanoic acid
CID 57116228
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-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
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
ethyl (2S)-4-methyl-2-[7-(2-methylimidazo[4,5-c]pyridin-1-yl)heptanoylamino]pentanoate
CID 22866327
sodium 4-(2-methylimidazo[4,5-c]pyridin-1-yl)butanoate
CID 70344895
4-(2-methylimidazo[4,5-c]pyridin-1-yl)butan-1-amine
CID 19864517

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid (CID 22866402) is (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid is Cc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid?
The InChIKey is RWXMNXBAEMJTNG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)12-18(20(26)27)23(4)19(25)8-6-5-7-11-24-15(3)22-16-13-21-10-9-17(16)24/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid has a molecular weight of 374.49 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]pentanoic acid is sourced from PubChem (CID 22866402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).