bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate

C14H15N5O8 — CID 91218574

IUPACbis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
SMILES[N-]=[N+]=NCC(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H15N5O8/c15-17-16-7-8(5-13(24)26-18-9(20)1-2-10(18)21)6-14(25)27-19-11(22)3-4-12(19)23/h1-4,8,20-23H,5-7H2
InChIKeyFPYSDMLJUMPGMZ-UHFFFAOYSA-N
MW381.30 g/mol
LogP0.43
Rot. Bonds8

About bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate

bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate (PubChem CID 91218574) has the molecular formula C14H15N5O8 and a molecular weight of 381.30 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
PubChem CID91218574
Molecular FormulaC14H15N5O8
Molecular Weight381.30 g/mol
Exact Mass381.09
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate
SMILES[N-]=[N+]=NCC(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C14H15N5O8/c15-17-16-7-8(5-13(24)26-18-9(20)1-2-10(18)21)6-14(25)27-19-11(22)3-4-12(19)23/h1-4,8,20-23H,5-7H2
InChIKeyFPYSDMLJUMPGMZ-UHFFFAOYSA-N
XLogP0.43
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 50.43
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
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-[bis(2,5-dihydroxypyrrol-1-yl)amino]pentanedioic acid
CID 91360017
(2,5-Dihydroxypyrrol-1-yl) 2-ethylbutanoate
CID 53788688
(2,5-Dihydroxypyrrol-1-yl) cyclopentanecarboxylate
CID 53810990
(2,5-Dihydroxypyrrol-1-yl) 2-methylpentanoate
CID 54421395
(2,5-Dihydroxypyrrol-1-yl) 4-methylpentanoate
CID 54564838
(2,5-Dihydroxypyrrol-1-yl) 4-(2,5-dihydroxypyrrol-1-yl)-2-methylbutanoate
CID 90752185
(2,5-dihydroxypyrrol-1-yl) 2-[(3S)-oxolan-3-yl]acetate
CID 90812649

Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate (CID 91218574) is bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate is [N-]=[N+]=NCC(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate?
The InChIKey is FPYSDMLJUMPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O8/c15-17-16-7-8(5-13(24)26-18-9(20)1-2-10(18)21)6-14(25)27-19-11(22)3-4-12(19)23/h1-4,8,20-23H,5-7H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 3-(azidomethyl)pentanedioate has a molecular weight of 381.30 g/mol, XLogP of 0.43, 8 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) 3-(azidomethyl)pentanedioate is sourced from PubChem (CID 91218574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).