bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate

C22H24N4O14 — CID 123414660

IUPACbis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate
SMILESO=C(CCC(CCC(=O)On1c(O)ccc1O)(CCC(=O)On1c(O)ccc1O)[N+](=O)[O-])On1c(O)ccc1O
InChIInChI=1S/C22H24N4O14/c27-13-1-2-14(28)23(13)38-19(33)7-10-22(26(36)37,11-8-20(34)39-24-15(29)3-4-16(24)30)12-9-21(35)40-25-17(31)5-6-18(25)32/h1-6,27-32H,7-12H2
InChIKeyLTXGMHMGAROMNB-UHFFFAOYSA-N
MW568.45 g/mol
LogP-0.05
Rot. Bonds13

About bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate

bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate (PubChem CID 123414660) has the molecular formula C22H24N4O14 and a molecular weight of 568.45 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate
PubChem CID123414660
Molecular FormulaC22H24N4O14
Molecular Weight568.45 g/mol
Exact Mass568.13
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate
SMILESO=C(CCC(CCC(=O)On1c(O)ccc1O)(CCC(=O)On1c(O)ccc1O)[N+](=O)[O-])On1c(O)ccc1O
InChIInChI=1S/C22H24N4O14/c27-13-1-2-14(28)23(13)38-19(33)7-10-22(26(36)37,11-8-20(34)39-24-15(29)3-4-16(24)30)12-9-21(35)40-25-17(31)5-6-18(25)32/h1-6,27-32H,7-12H2
InChIKeyLTXGMHMGAROMNB-UHFFFAOYSA-N
XLogP-0.05
TPSA258.21 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.45
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate (CID 123414660) is bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate is O=C(CCC(CCC(=O)On1c(O)ccc1O)(CCC(=O)On1c(O)ccc1O)[N+](=O)[O-])On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate?
The InChIKey is LTXGMHMGAROMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O14/c27-13-1-2-14(28)23(13)38-19(33)7-10-22(26(36)37,11-8-20(34)39-24-15(29)3-4-16(24)30)12-9-21(35)40-25-17(31)5-6-18(25)32/h1-6,27-32H,7-12H2.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate has a molecular weight of 568.45 g/mol, XLogP of -0.05, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) 4-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropyl]-4-nitroheptanedioate is sourced from PubChem (CID 123414660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).