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

C21H26N4O5 — CID 90704108

IUPACN-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enylamino]methyl]prop-2-enamide
SMILESC=CCN(CN(C(=O)C=C)c1cc(O)n(CC=C)c1O)c1cc(O)n(CC=C)c1O
InChIInChI=1S/C21H26N4O5/c1-5-9-22(15-12-18(27)23(10-6-2)20(15)29)14-25(17(26)8-4)16-13-19(28)24(11-7-3)21(16)30/h5-8,12-13,27-30H,1-4,9-11,14H2
InChIKeyRQZWFDSRPMATSC-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.65
Rot. Bonds11

About N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enylamino]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-enylamino]methyl]prop-2-enamide (PubChem CID 90704108) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 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-enylamino]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-enylamino]methyl]prop-2-enamide
PubChem CID90704108
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC NameN-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enylamino]methyl]prop-2-enamide
SMILESC=CCN(CN(C(=O)C=C)c1cc(O)n(CC=C)c1O)c1cc(O)n(CC=C)c1O
InChIInChI=1S/C21H26N4O5/c1-5-9-22(15-12-18(27)23(10-6-2)20(15)29)14-25(17(26)8-4)16-13-19(28)24(11-7-3)21(16)30/h5-8,12-13,27-30H,1-4,9-11,14H2
InChIKeyRQZWFDSRPMATSC-UHFFFAOYSA-N
XLogP2.65
TPSA114.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.65
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-enylamino]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-enylamino]methyl]prop-2-enamide (CID 90704108) is N-(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-N-[[(2,5-dihydroxy-1-prop-2-enylpyrrol-3-yl)-prop-2-enylamino]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-enylamino]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-enylamino]methyl]prop-2-enamide is C=CCN(CN(C(=O)C=C)c1cc(O)n(CC=C)c1O)c1cc(O)n(CC=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-enylamino]methyl]prop-2-enamide?
The InChIKey is RQZWFDSRPMATSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-5-9-22(15-12-18(27)23(10-6-2)20(15)29)14-25(17(26)8-4)16-13-19(28)24(11-7-3)21(16)30/h5-8,12-13,27-30H,1-4,9-11,14H2.
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-enylamino]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-enylamino]methyl]prop-2-enamide has a molecular weight of 414.46 g/mol, XLogP of 2.65, 11 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-enylamino]methyl]prop-2-enamide is sourced from PubChem (CID 90704108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).