lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate

C17H26LiN5O4 — CID 59099476

IUPAClithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)NCCCn2ccnc2)CC1)C(=O)[O-].[Li+]
InChIInChI=1S/C17H27N5O4.Li/c1-13(16(24)25)11-20-15(23)14-3-8-22(9-4-14)17(26)19-5-2-7-21-10-6-18-12-21;/h6,10,12-14H,2-5,7-9,11H2,1H3,(H,19,26)(H,20,23)(H,24,25);/q;+1/p-1/t13-;/m0./s1
InChIKeyPMCFKQLPHRFUBO-ZOWNYOTGSA-M
MW371.37 g/mol
LogP-3.80
Rot. Bonds8

About lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate

lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate (PubChem CID 59099476) has the molecular formula C17H26LiN5O4 and a molecular weight of 371.37 g/mol. Its IUPAC name is lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namelithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate
PubChem CID59099476
Molecular FormulaC17H26LiN5O4
Molecular Weight371.37 g/mol
Exact Mass371.21
IUPAC Namelithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)NCCCn2ccnc2)CC1)C(=O)[O-].[Li+]
InChIInChI=1S/C17H27N5O4.Li/c1-13(16(24)25)11-20-15(23)14-3-8-22(9-4-14)17(26)19-5-2-7-21-10-6-18-12-21;/h6,10,12-14H,2-5,7-9,11H2,1H3,(H,19,26)(H,20,23)(H,24,25);/q;+1/p-1/t13-;/m0./s1
InChIKeyPMCFKQLPHRFUBO-ZOWNYOTGSA-M
XLogP-3.80
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 5-3.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
1-(3,4-dimethylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 35513155
1-(3-imidazol-1-ylpropylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
CID 63123353
(3S)-N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 27026398
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 3161891
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
1-(3-imidazol-1-ylpropyl)-3-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 95570492
N-(3-imidazol-1-ylpropyl)-2-piperazin-1-ylpropanamide
CID 43130667
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate (CID 59099476) is lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate is C[C@@H](CNC(=O)C1CCN(C(=O)NCCCn2ccnc2)CC1)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate?
The InChIKey is PMCFKQLPHRFUBO-ZOWNYOTGSA-M. The full InChI is InChI=1S/C17H27N5O4.Li/c1-13(16(24)25)11-20-15(23)14-3-8-22(9-4-14)17(26)19-5-2-7-21-10-6-18-12-21;/h6,10,12-14H,2-5,7-9,11H2,1H3,(H,19,26)(H,20,23)(H,24,25);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate?
lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate has a molecular weight of 371.37 g/mol, XLogP of -3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-3-[[1-(3-imidazol-1-ylpropylcarbamoyl)piperidine-4-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 59099476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).