bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate

C13H13N5O8 — CID 90931384

IUPACbis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate
SMILES[N-]=[N+]=NC(CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H13N5O8/c14-16-15-7(13(24)26-18-10(21)4-5-11(18)22)1-6-12(23)25-17-8(19)2-3-9(17)20/h2-5,7,19-22H,1,6H2
InChIKeyLSQXQLQAHYHJLV-UHFFFAOYSA-N
MW367.27 g/mol
LogP0.18
Rot. Bonds7

About bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate

bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate (PubChem CID 90931384) has the molecular formula C13H13N5O8 and a molecular weight of 367.27 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate
PubChem CID90931384
Molecular FormulaC13H13N5O8
Molecular Weight367.27 g/mol
Exact Mass367.08
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate
SMILES[N-]=[N+]=NC(CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H13N5O8/c14-16-15-7(13(24)26-18-10(21)4-5-11(18)22)1-6-12(23)25-17-8(19)2-3-9(17)20/h2-5,7,19-22H,1,6H2
InChIKeyLSQXQLQAHYHJLV-UHFFFAOYSA-N
XLogP0.18
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.27
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Bis(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54004295
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
bis(2,5-dihydroxypyrrol-1-yl) (2S)-2-aminopentanedioate
CID 54170576
Bis(2,5-dihydroxypyrrol-1-yl) hexanedioate
CID 54240968
Bis(2,5-dihydroxypyrrol-1-yl) pentanedioate
CID 54387525
5-(2,5-Dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54518514
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
Bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
CID 91218574
(2S)-2-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
CID 91360017
(2,5-dihydroxypyrrol-1-yl) (2S)-pyrrolidine-2-carboxylate
CID 54104390
2-(2,5-Dihydroxypyrrol-1-yl)pentanedioic acid
CID 54149107
(4S)-4-amino-5-(2,5-dihydroxypyrrol-1-yl)oxy-5-oxopentanoic acid
CID 54427083

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate (CID 90931384) is bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate is [N-]=[N+]=NC(CCC(=O)On1c(O)ccc1O)C(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate?
The InChIKey is LSQXQLQAHYHJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O8/c14-16-15-7(13(24)26-18-10(21)4-5-11(18)22)1-6-12(23)25-17-8(19)2-3-9(17)20/h2-5,7,19-22H,1,6H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate has a molecular weight of 367.27 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) 2-azidopentanedioate is sourced from PubChem (CID 90931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).