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

C15H26N4O10 — CID 69024406

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

(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (PubChem CID 69024406) has the molecular formula C15H26N4O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
• PubChem CID: 69024406
• Molecular Formula: C15H26N4O10
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.16
• IUPAC Name: (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
• SMILES: 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
• InChI: 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+,10?;/m1./s1
• InChIKey: YQLSQWSTLLSBLF-SRGRFLAGSA-N
• XLogP: -4.83
• TPSA: 249.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?

The IUPAC name of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine (CID 69024406) is (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine.

What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?

The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,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 (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?

The InChIKey is YQLSQWSTLLSBLF-SRGRFLAGSA-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+,10?;/m1./s1.

What are the key properties of (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine?

(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,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 (E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3S,5R,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]guanidine is sourced from PubChem (CID 69024406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).