(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide

C32H36N4O11 — CID 173199149

IUPAC(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide
SMILESNC(=NOC[C@@H](O)CN1CCCCC1)c1ccc[n+]([O-])c1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C14H22N4O3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h1-10,13-14H,(H,19,20)(H,21,22);4-5,8-9,13,19H,1-3,6-7,10-11H2,(H2,15,16)/t13-,14-;13-/m00/s1
InChIKeyZNIMPZRQKXBEQX-NGEMZOBVSA-N
MW652.66 g/mol
LogP1.41
Rot. Bonds13

About (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide (PubChem CID 173199149) has the molecular formula C32H36N4O11 and a molecular weight of 652.66 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide
PubChem CID173199149
Molecular FormulaC32H36N4O11
Molecular Weight652.66 g/mol
Exact Mass652.24
IUPAC Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide
SMILESNC(=NOC[C@@H](O)CN1CCCCC1)c1ccc[n+]([O-])c1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C14H22N4O3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h1-10,13-14H,(H,19,20)(H,21,22);4-5,8-9,13,19H,1-3,6-7,10-11H2,(H2,15,16)/t13-,14-;13-/m00/s1
InChIKeyZNIMPZRQKXBEQX-NGEMZOBVSA-N
XLogP1.41
TPSA225.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.66
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide (CID 173199149) is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide is NC(=NOC[C@@H](O)CN1CCCCC1)c1ccc[n+]([O-])c1.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide?
The InChIKey is ZNIMPZRQKXBEQX-NGEMZOBVSA-N. The full InChI is InChI=1S/C18H14O8.C14H22N4O3/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h1-10,13-14H,(H,19,20)(H,21,22);4-5,8-9,13,19H,1-3,6-7,10-11H2,(H2,15,16)/t13-,14-;13-/m00/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide?
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide has a molecular weight of 652.66 g/mol, XLogP of 1.41, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;N'-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidamide is sourced from PubChem (CID 173199149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).