bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate

C26H44N8O16 — CID 87652069

IUPACbis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO
InChIInChI=1S/C26H44N8O16/c1-31(25(27)29-5-15(39)33-11(7-35)19(43)23(47)20(44)12(33)8-36)49-17(41)3-4-18(42)50-32(2)26(28)30-6-16(40)34-13(9-37)21(45)24(48)22(46)14(34)10-38/h3-4,11-14,19-24,35-38,43-48H,5-10H2,1-2H3,(H2,27,29)(H2,28,30)/b4-3+/t11-,12-,13-,14-,19-,20+,21-,22+,23?,24?/m1/s1
InChIKeyVLYSECHFOAQWBE-XPYLNMQLSA-N
MW724.68 g/mol
LogP-9.75
Rot. Bonds10

About bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate

bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (PubChem CID 87652069) has the molecular formula C26H44N8O16 and a molecular weight of 724.68 g/mol. Its IUPAC name is bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
PubChem CID87652069
Molecular FormulaC26H44N8O16
Molecular Weight724.68 g/mol
Exact Mass724.29
IUPAC Namebis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO
InChIInChI=1S/C26H44N8O16/c1-31(25(27)29-5-15(39)33-11(7-35)19(43)23(47)20(44)12(33)8-36)49-17(41)3-4-18(42)50-32(2)26(28)30-6-16(40)34-13(9-37)21(45)24(48)22(46)14(34)10-38/h3-4,11-14,19-24,35-38,43-48H,5-10H2,1-2H3,(H2,27,29)(H2,28,30)/b4-3+/t11-,12-,13-,14-,19-,20+,21-,22+,23?,24?/m1/s1
InChIKeyVLYSECHFOAQWBE-XPYLNMQLSA-N
XLogP-9.75
TPSA378.76 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.68
LogP ≤ 5-9.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The IUPAC name of bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (CID 87652069) is bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate.
What is the SMILES notation for bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The canonical SMILES for bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is CN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO)/C(N)=N/CC(=O)N1[C@H](CO)[C@H](O)C(O)[C@H](O)[C@H]1CO.
What is the InChIKey of bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The InChIKey is VLYSECHFOAQWBE-XPYLNMQLSA-N. The full InChI is InChI=1S/C26H44N8O16/c1-31(25(27)29-5-15(39)33-11(7-35)19(43)23(47)20(44)12(33)8-36)49-17(41)3-4-18(42)50-32(2)26(28)30-6-16(40)34-13(9-37)21(45)24(48)22(46)14(34)10-38/h3-4,11-14,19-24,35-38,43-48H,5-10H2,1-2H3,(H2,27,29)(H2,28,30)/b4-3+/t11-,12-,13-,14-,19-,20+,21-,22+,23?,24?/m1/s1.
What are the key properties of bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate has a molecular weight of 724.68 g/mol, XLogP of -9.75, 10 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis[methyl-[N'-[2-oxo-2-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is sourced from PubChem (CID 87652069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).