(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid

C18H23N3O3 — CID 119364267

IUPAC(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c(C)n1-c1ccccn1
InChIInChI=1S/C18H23N3O3/c1-11(2)9-15(18(23)24)20-17(22)14-10-12(3)21(13(14)4)16-7-5-6-8-19-16/h5-8,10-11,15H,9H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeyXTOCZDQBYMBVMP-OAHLLOKOSA-N
MW329.40 g/mol
LogP2.72
Rot. Bonds6

About (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119364267) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119364267
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c(C)n1-c1ccccn1
InChIInChI=1S/C18H23N3O3/c1-11(2)9-15(18(23)24)20-17(22)14-10-12(3)21(13(14)4)16-7-5-6-8-19-16/h5-8,10-11,15H,9H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1
InChIKeyXTOCZDQBYMBVMP-OAHLLOKOSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
2,5-dimethyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55734741
N-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634896
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
2,5-dimethyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78900845
(2R)-4-methyl-2-[(2-oxo-6-pyridin-2-yl-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 119363027
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
2-benzamido-4-methylpentanoic acid;platinum(4+);2-pyridin-2-ylpyridine;hydrate
CID 51041763

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid (CID 119364267) is (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid is Cc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)c(C)n1-c1ccccn1.
What is the InChIKey of (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is XTOCZDQBYMBVMP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(2)9-15(18(23)24)20-17(22)14-10-12(3)21(13(14)4)16-7-5-6-8-19-16/h5-8,10-11,15H,9H2,1-4H3,(H,20,22)(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).