N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide

C31H32N4O6 — CID 91508249

IUPACN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CN(C(=O)C(=C)C)c1cc(O)n(-c2ccccc2C)c1O)c1cc(O)n(-c2ccccc2C)c1O
InChIInChI=1S/C31H32N4O6/c1-18(2)28(38)32(24-15-26(36)34(30(24)40)22-13-9-7-11-20(22)5)17-33(29(39)19(3)4)25-16-27(37)35(31(25)41)23-14-10-8-12-21(23)6/h7-16,36-37,40-41H,1,3,17H2,2,4-6H3
InChIKeyGJFIPYAWOKCFEB-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.18
Rot. Bonds8

About N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide

N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide (PubChem CID 91508249) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide
PubChem CID91508249
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC NameN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N(CN(C(=O)C(=C)C)c1cc(O)n(-c2ccccc2C)c1O)c1cc(O)n(-c2ccccc2C)c1O
InChIInChI=1S/C31H32N4O6/c1-18(2)28(38)32(24-15-26(36)34(30(24)40)22-13-9-7-11-20(22)5)17-33(29(39)19(3)4)25-16-27(37)35(31(25)41)23-14-10-8-12-21(23)6/h7-16,36-37,40-41H,1,3,17H2,2,4-6H3
InChIKeyGJFIPYAWOKCFEB-UHFFFAOYSA-N
XLogP5.18
TPSA131.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.18
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide (CID 91508249) is N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CN(C(=O)C(=C)C)c1cc(O)n(-c2ccccc2C)c1O)c1cc(O)n(-c2ccccc2C)c1O.
What is the InChIKey of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide?
The InChIKey is GJFIPYAWOKCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-18(2)28(38)32(24-15-26(36)34(30(24)40)22-13-9-7-11-20(22)5)17-33(29(39)19(3)4)25-16-27(37)35(31(25)41)23-14-10-8-12-21(23)6/h7-16,36-37,40-41H,1,3,17H2,2,4-6H3.
What are the key properties of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide?
N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide has a molecular weight of 556.62 g/mol, XLogP of 5.18, 8 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-(2-methylphenyl)pyrrol-3-yl]-N-[[[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-(2-methylprop-2-enoyl)amino]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 91508249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).