N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide

C21H24N4O6 — CID 90761949

IUPACN-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
SMILESC=CCn1c(O)cc(N(CN(C(=O)C=C)c2cc(O)n(CC=C)c2O)C(=O)C=C)c1O
InChIInChI=1S/C21H24N4O6/c1-5-9-22-18(28)11-14(20(22)30)24(16(26)7-3)13-25(17(27)8-4)15-12-19(29)23(10-6-2)21(15)31/h5-8,11-12,28-31H,1-4,9-10,13H2
InChIKeyNALVLBGJIGZTNA-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.18
Rot. Bonds10

About N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide

N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide (PubChem CID 90761949) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
PubChem CID90761949
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC NameN-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide
SMILESC=CCn1c(O)cc(N(CN(C(=O)C=C)c2cc(O)n(CC=C)c2O)C(=O)C=C)c1O
InChIInChI=1S/C21H24N4O6/c1-5-9-22-18(28)11-14(20(22)30)24(16(26)7-3)13-25(17(27)8-4)15-12-19(29)23(10-6-2)21(15)31/h5-8,11-12,28-31H,1-4,9-10,13H2
InChIKeyNALVLBGJIGZTNA-UHFFFAOYSA-N
XLogP2.18
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The IUPAC name of N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide (CID 90761949) is N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide.
What is the SMILES notation for N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The canonical SMILES for N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide is C=CCn1c(O)cc(N(CN(C(=O)C=C)c2cc(O)n(CC=C)c2O)C(=O)C=C)c1O.
What is the InChIKey of N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
The InChIKey is NALVLBGJIGZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-5-9-22-18(28)11-14(20(22)30)24(16(26)7-3)13-25(17(27)8-4)15-12-19(29)23(10-6-2)21(15)31/h5-8,11-12,28-31H,1-4,9-10,13H2.
What are the key properties of N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide?
N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide has a molecular weight of 428.45 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enoylamino]methyl]prop-2-enamide is sourced from PubChem (CID 90761949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).