3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid

C15H11Br2N5O4 — CID 162646762

IUPAC3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIInChI=1S/C15H11Br2N5O4/c16-7-4-10(19-13(7)17)14(26)22-15-20-8-2-1-6(3-9(8)21-15)18-11(23)5-12(24)25/h1-4,19H,5H2,(H,18,23)(H,24,25)(H2,20,21,22,26)
InChIKeyZHKJYOHLCMVRKW-UHFFFAOYSA-N
MW485.09 g/mol
LogP3.08
Rot. Bonds5

About 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid

3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid (PubChem CID 162646762) has the molecular formula C15H11Br2N5O4 and a molecular weight of 485.09 g/mol. Its IUPAC name is 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid
PubChem CID162646762
Molecular FormulaC15H11Br2N5O4
Molecular Weight485.09 g/mol
Exact Mass482.92
IUPAC Name3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1
InChIInChI=1S/C15H11Br2N5O4/c16-7-4-10(19-13(7)17)14(26)22-15-20-8-2-1-6(3-9(8)21-15)18-11(23)5-12(24)25/h1-4,19H,5H2,(H,18,23)(H,24,25)(H2,20,21,22,26)
InChIKeyZHKJYOHLCMVRKW-UHFFFAOYSA-N
XLogP3.08
TPSA139.97 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[benzyl-(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid
CID 164614570
2-[[4-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 91819622
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
CID 61250337
3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-3-oxopropanoic acid
CID 62231775
[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamic acid
CID 122583322
N-[4-(3-aminopropanoylcarbamoyl)phenyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 122207544
N-(6-dodecoxy-1H-benzimidazol-2-yl)benzamide
CID 57099013
N-(2-chloro-3H-benzimidazol-5-yl)benzamide
CID 84581019
N-(2-phenyl-3H-benzimidazol-5-yl)-1H-indole-2-carboxamide
CID 67686453
N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 134146043
2-phenyl-N-[2-[4-[6-[(2-phenylacetyl)amino]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]acetamide
CID 3106744
2-amino-N-[2-[5-[6-[(2-aminoacetyl)amino]-1H-benzimidazol-2-yl]furan-2-yl]-3H-benzimidazol-5-yl]acetamide
CID 90832108

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid (CID 162646762) is 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)[nH]c2c1.
What is the InChIKey of 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid?
The InChIKey is ZHKJYOHLCMVRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N5O4/c16-7-4-10(19-13(7)17)14(26)22-15-20-8-2-1-6(3-9(8)21-15)18-11(23)5-12(24)25/h1-4,19H,5H2,(H,18,23)(H,24,25)(H2,20,21,22,26).
What are the key properties of 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid?
3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid has a molecular weight of 485.09 g/mol, XLogP of 3.08, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]-3H-benzimidazol-5-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 162646762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).