(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide

C20H31N4O3+ — CID 169192454

IUPAC(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCCCN1)C(=O)NC1(c2ccc[n+](O)c2)CC1
InChIInChI=1S/C20H30N4O3/c1-14(2)12-17(22-18(25)16-7-3-4-10-21-16)19(26)23-20(8-9-20)15-6-5-11-24(27)13-15/h5-6,11,13-14,16-17,21H,3-4,7-10,12H2,1-2H3,(H2-,22,23,25,26,27)/p+1/t16-,17-/m1/s1
InChIKeyAXALHSIQOOVQEF-IAGOWNOFSA-O
MW375.49 g/mol
LogP0.99
Rot. Bonds7

About (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide

(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide (PubChem CID 169192454) has the molecular formula C20H31N4O3+ and a molecular weight of 375.49 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide
PubChem CID169192454
Molecular FormulaC20H31N4O3+
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCCCN1)C(=O)NC1(c2ccc[n+](O)c2)CC1
InChIInChI=1S/C20H30N4O3/c1-14(2)12-17(22-18(25)16-7-3-4-10-21-16)19(26)23-20(8-9-20)15-6-5-11-24(27)13-15/h5-6,11,13-14,16-17,21H,3-4,7-10,12H2,1-2H3,(H2-,22,23,25,26,27)/p+1/t16-,17-/m1/s1
InChIKeyAXALHSIQOOVQEF-IAGOWNOFSA-O
XLogP0.99
TPSA94.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
methyl (2S)-4-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 68798809
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871
(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 145457511
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoic acid
CID 24896838
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145457574
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
N-[1-(3-fluorophenyl)cyclopropyl]piperidine-2-carboxamide
CID 110482396
2-[[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913581
(2R)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 51387302
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide (CID 169192454) is (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@H]1CCCCN1)C(=O)NC1(c2ccc[n+](O)c2)CC1.
What is the InChIKey of (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?
The InChIKey is AXALHSIQOOVQEF-IAGOWNOFSA-O. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)12-17(22-18(25)16-7-3-4-10-21-16)19(26)23-20(8-9-20)15-6-5-11-24(27)13-15/h5-6,11,13-14,16-17,21H,3-4,7-10,12H2,1-2H3,(H2-,22,23,25,26,27)/p+1/t16-,17-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide?
(2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[[1-(1-hydroxypyridin-1-ium-3-yl)cyclopropyl]amino]-4-methyl-1-oxopentan-2-yl]piperidine-2-carboxamide is sourced from PubChem (CID 169192454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).