sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide

C26H44N4NaO10- — CID 161293509

IUPACsodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide
SMILESCC(=O)N1CCC[C@@H]([C-]=O)C1.CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CCCNC1.[Na+].[OH-]
InChIInChI=1S/C12H20N2O5.C8H12NO2.C6H11NO2.Na.H2O/c1-8(15)13-5-6-14(9(7-13)10(16)17)11(18)19-12(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10;8-6(9)5-2-1-3-7-4-5;;/h9H,5-7H2,1-4H3,(H,16,17);8H,2-5H2,1H3;5,7H,1-4H2,(H,8,9);;1H2/q;-1;;+1;/p-1/t9-;8-;5-;;/m111../s1
InChIKeyJNDWJANVWUWVPU-YOMVYZHYSA-M
MW595.65 g/mol
LogP-2.21
Rot. Bonds3

About sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide

sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide (PubChem CID 161293509) has the molecular formula C26H44N4NaO10- and a molecular weight of 595.65 g/mol. Its IUPAC name is sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide
PubChem CID161293509
Molecular FormulaC26H44N4NaO10-
Molecular Weight595.65 g/mol
Exact Mass595.30
IUPAC Namesodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide
SMILESCC(=O)N1CCC[C@@H]([C-]=O)C1.CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CCCNC1.[Na+].[OH-]
InChIInChI=1S/C12H20N2O5.C8H12NO2.C6H11NO2.Na.H2O/c1-8(15)13-5-6-14(9(7-13)10(16)17)11(18)19-12(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10;8-6(9)5-2-1-3-7-4-5;;/h9H,5-7H2,1-4H3,(H,16,17);8H,2-5H2,1H3;5,7H,1-4H2,(H,8,9);;1H2/q;-1;;+1;/p-1/t9-;8-;5-;;/m111../s1
InChIKeyJNDWJANVWUWVPU-YOMVYZHYSA-M
XLogP-2.21
TPSA203.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 5-2.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

N-[(R)-1-[3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl]-3-piperidylcarbonyl]-2(S)-acetylamino-beta-alanine
CID 12991326
2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69818363
2-acetamido-3-[[(3S)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69942094
2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 69942370
N-[(3R)-1-{3-(1-tert-butoxycarbonyl-4-piperidyl)propionyl}-3-piperidylcarbonyl]-2(S)-(2-aminoacetyl)amino-beta-alanine
CID 86587227
(2R)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;methyl (3R)-piperidine-3-carboxylate
CID 123185062
(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
CID 139554809
(2R)-2-acetamido-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 145846849
(2R)-2-acetamido-3-[[(3S)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 145846851
(2S)-2-acetamido-3-[[(3S)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 145846855
ethylboronic acid;(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
CID 153347431
1,4-Bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;piperidine-3-carboxylic acid;dihydrochloride
CID 157147358

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide?
The IUPAC name of sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide (CID 161293509) is sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide?
The canonical SMILES for sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide is CC(=O)N1CCC[C@@H]([C-]=O)C1.CC(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CCCNC1.[Na+].[OH-].
What is the InChIKey of sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide?
The InChIKey is JNDWJANVWUWVPU-YOMVYZHYSA-M. The full InChI is InChI=1S/C12H20N2O5.C8H12NO2.C6H11NO2.Na.H2O/c1-8(15)13-5-6-14(9(7-13)10(16)17)11(18)19-12(2,3)4;1-7(11)9-4-2-3-8(5-9)6-10;8-6(9)5-2-1-3-7-4-5;;/h9H,5-7H2,1-4H3,(H,16,17);8H,2-5H2,1H3;5,7H,1-4H2,(H,8,9);;1H2/q;-1;;+1;/p-1/t9-;8-;5-;;/m111../s1.
What are the key properties of sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide?
sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide has a molecular weight of 595.65 g/mol, XLogP of -2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 161293509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).