(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride

C18H34ClN3O11 — CID 175578892

IUPAC(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride
SMILESCl.NCCCC(N)C(=O)O.N[C@@H]1C(=O)CC=C[C@H]1C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H9NO3.C6H12O6.C5H12N2O2.ClH/c8-6-4(7(10)11)2-1-3-5(6)9;7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4(7)5(8)9;/h1-2,4,6H,3,8H2,(H,10,11);1,3-6,8-12H,2H2;4H,1-3,6-7H2,(H,8,9);1H/t4-,6+;;;/m1.../s1
InChIKeyLWHVOGACGQCNCE-LEEGXGOTSA-N
MW503.93 g/mol
LogP-4.28
Rot. Bonds10

About (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride

(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride (PubChem CID 175578892) has the molecular formula C18H34ClN3O11 and a molecular weight of 503.93 g/mol. Its IUPAC name is (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride.

Molecular Properties

Compound Name(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride
PubChem CID175578892
Molecular FormulaC18H34ClN3O11
Molecular Weight503.93 g/mol
Exact Mass503.19
IUPAC Name(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride
SMILESCl.NCCCC(N)C(=O)O.N[C@@H]1C(=O)CC=C[C@H]1C(=O)O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C7H9NO3.C6H12O6.C5H12N2O2.ClH/c8-6-4(7(10)11)2-1-3-5(6)9;7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4(7)5(8)9;/h1-2,4,6H,3,8H2,(H,10,11);1,3-6,8-12H,2H2;4H,1-3,6-7H2,(H,8,9);1H/t4-,6+;;;/m1.../s1
InChIKeyLWHVOGACGQCNCE-LEEGXGOTSA-N
XLogP-4.28
TPSA287.95 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.93
LogP ≤ 5-4.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253
2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87866111
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87367156
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
CID 175326642
benzene;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161438638
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride?
The IUPAC name of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride (CID 175578892) is (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride.
What is the SMILES notation for (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride?
The canonical SMILES for (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride is Cl.NCCCC(N)C(=O)O.N[C@@H]1C(=O)CC=C[C@H]1C(=O)O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride?
The InChIKey is LWHVOGACGQCNCE-LEEGXGOTSA-N. The full InChI is InChI=1S/C7H9NO3.C6H12O6.C5H12N2O2.ClH/c8-6-4(7(10)11)2-1-3-5(6)9;7-1-3(9)5(11)6(12)4(10)2-8;6-3-1-2-4(7)5(8)9;/h1-2,4,6H,3,8H2,(H,10,11);1,3-6,8-12H,2H2;4H,1-3,6-7H2,(H,8,9);1H/t4-,6+;;;/m1.../s1.
What are the key properties of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride?
(1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride has a molecular weight of 503.93 g/mol, XLogP of -4.28, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid;2,5-diaminopentanoic acid;2,3,4,5,6-pentahydroxyhexanal;hydrochloride is sourced from PubChem (CID 175578892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).