(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine

C15H26N4O10 — CID 69008569

IUPAC(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1[C@H](CO)[C@@H](O)C(O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H22N4O6.C4H4O4/c1-14(11(12)13)2-7(18)15-5(3-16)8(19)10(21)9(20)6(15)4-17;5-3(6)1-2-4(7)8/h5-6,8-10,16-17,19-21H,2-4H2,1H3,(H3,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t5-,6-,8-,9-;/m1./s1
InChIKeyYQLSQWSTLLSBLF-QUNWTQELSA-N
MW422.39 g/mol
LogP-4.83
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine

(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (PubChem CID 69008569) has the molecular formula C15H26N4O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
PubChem CID69008569
Molecular FormulaC15H26N4O10
Molecular Weight422.39 g/mol
Exact Mass422.16
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
SMILESO=C(O)/C=C\C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1[C@H](CO)[C@@H](O)C(O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H22N4O6.C4H4O4/c1-14(11(12)13)2-7(18)15-5(3-16)8(19)10(21)9(20)6(15)4-17;5-3(6)1-2-4(7)8/h5-6,8-10,16-17,19-21H,2-4H2,1H3,(H3,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t5-,6-,8-,9-;/m1./s1
InChIKeyYQLSQWSTLLSBLF-QUNWTQELSA-N
XLogP-4.83
TPSA249.17 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 5-4.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (CID 69008569) is (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is O=C(O)/C=C\C(=O)O.[H]/N=C(\N)N(C)CC(=O)N1[C@H](CO)[C@@H](O)C(O)[C@H](O)[C@H]1CO.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
The InChIKey is YQLSQWSTLLSBLF-QUNWTQELSA-N. The full InChI is InChI=1S/C11H22N4O6.C4H4O4/c1-14(11(12)13)2-7(18)15-5(3-16)8(19)10(21)9(20)6(15)4-17;5-3(6)1-2-4(7)8/h5-6,8-10,16-17,19-21H,2-4H2,1H3,(H3,12,13);1-2H,(H,5,6)(H,7,8)/b;2-1-/t5-,6-,8-,9-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?
(Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine has a molecular weight of 422.39 g/mol, XLogP of -4.83, 6 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is sourced from PubChem (CID 69008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).