N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide

C33H37N3O6 — CID 90796885

IUPACN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide
SMILESC=C(C)C(=O)C(CCN(C(=O)C(C)C)c1cc(O)n(-c2ccccc2C)c1O)c1cc(O)n(-c2ccccc2C)c1O
InChIInChI=1S/C33H37N3O6/c1-19(2)30(39)23(24-17-28(37)35(32(24)41)25-13-9-7-11-21(25)5)15-16-34(31(40)20(3)4)27-18-29(38)36(33(27)42)26-14-10-8-12-22(26)6/h7-14,17-18,20,23,37-38,41-42H,1,15-16H2,2-6H3
InChIKeyQGXFPDNBZXZVRO-UHFFFAOYSA-N
MW571.67 g/mol
LogP6.02
Rot. Bonds10

About N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide

N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide (PubChem CID 90796885) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide
PubChem CID90796885
Molecular FormulaC33H37N3O6
Molecular Weight571.67 g/mol
Exact Mass571.27
IUPAC NameN-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide
SMILESC=C(C)C(=O)C(CCN(C(=O)C(C)C)c1cc(O)n(-c2ccccc2C)c1O)c1cc(O)n(-c2ccccc2C)c1O
InChIInChI=1S/C33H37N3O6/c1-19(2)30(39)23(24-17-28(37)35(32(24)41)25-13-9-7-11-21(25)5)15-16-34(31(40)20(3)4)27-18-29(38)36(33(27)42)26-14-10-8-12-22(26)6/h7-14,17-18,20,23,37-38,41-42H,1,15-16H2,2-6H3
InChIKeyQGXFPDNBZXZVRO-UHFFFAOYSA-N
XLogP6.02
TPSA128.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide?
The IUPAC name of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide (CID 90796885) is N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide.
What is the SMILES notation for N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide?
The canonical SMILES for N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide is C=C(C)C(=O)C(CCN(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-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide?
The InChIKey is QGXFPDNBZXZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6/c1-19(2)30(39)23(24-17-28(37)35(32(24)41)25-13-9-7-11-21(25)5)15-16-34(31(40)20(3)4)27-18-29(38)36(33(27)42)26-14-10-8-12-22(26)6/h7-14,17-18,20,23,37-38,41-42H,1,15-16H2,2-6H3.
What are the key properties of N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide?
N-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide has a molecular weight of 571.67 g/mol, XLogP of 6.02, 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-(2-methylphenyl)pyrrol-3-yl]-N-[3-[2,5-dihydroxy-1-(2-methylphenyl)pyrrol-3-yl]-5-methyl-4-oxohex-5-enyl]-2-methylpropanamide is sourced from PubChem (CID 90796885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).