diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate

C19H19Br2N3O6 — CID 162661246

IUPACdiethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1)C(=O)OCC
InChIInChI=1S/C19H19Br2N3O6/c1-3-29-18(27)14(19(28)30-4-2)24-16(25)10-5-7-11(8-6-10)22-17(26)13-9-12(20)15(21)23-13/h5-9,14,23H,3-4H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyDDMQZZBMECJGRD-UHFFFAOYSA-N
MW545.18 g/mol
LogP3.02
Rot. Bonds8

About diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate

diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate (PubChem CID 162661246) has the molecular formula C19H19Br2N3O6 and a molecular weight of 545.18 g/mol. Its IUPAC name is diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
PubChem CID162661246
Molecular FormulaC19H19Br2N3O6
Molecular Weight545.18 g/mol
Exact Mass542.96
IUPAC Namediethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1)C(=O)OCC
InChIInChI=1S/C19H19Br2N3O6/c1-3-29-18(27)14(19(28)30-4-2)24-16(25)10-5-7-11(8-6-10)22-17(26)13-9-12(20)15(21)23-13/h5-9,14,23H,3-4H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyDDMQZZBMECJGRD-UHFFFAOYSA-N
XLogP3.02
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.18
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 122207544
methyl 2-[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]phenoxy]acetate
CID 122207546
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
4,5-dibromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 122207547
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
CID 106855266
diethyl 2-[(5-bromopyridine-3-carbonyl)amino]propanedioate
CID 33240132
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768
4-bromo-N-(4-chlorophenyl)-5-methyl-1H-pyrrole-2-carboxamide
CID 59196757
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate (CID 162661246) is diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate?
The InChIKey is DDMQZZBMECJGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2N3O6/c1-3-29-18(27)14(19(28)30-4-2)24-16(25)10-5-7-11(8-6-10)22-17(26)13-9-12(20)15(21)23-13/h5-9,14,23H,3-4H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate?
diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate has a molecular weight of 545.18 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]propanedioate is sourced from PubChem (CID 162661246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).