4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide

C20H28Br4N6O2 — CID 10556686

IUPAC4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C20H28Br4N6O2/c21-13-11-15(29-17(13)23)19(31)27-9-3-7-25-5-1-2-6-26-8-4-10-28-20(32)16-12-14(22)18(24)30-16/h11-12,25-26,29-30H,1-10H2,(H,27,31)(H,28,32)
InChIKeyGSJRAKWRTFERDB-UHFFFAOYSA-N
MW704.10 g/mol
LogP4.29
Rot. Bonds15

About 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide (PubChem CID 10556686) has the molecular formula C20H28Br4N6O2 and a molecular weight of 704.10 g/mol. Its IUPAC name is 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide
PubChem CID10556686
Molecular FormulaC20H28Br4N6O2
Molecular Weight704.10 g/mol
Exact Mass699.90
IUPAC Name4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C20H28Br4N6O2/c21-13-11-15(29-17(13)23)19(31)27-9-3-7-25-5-1-2-6-26-8-4-10-28-20(32)16-12-14(22)18(24)30-16/h11-12,25-26,29-30H,1-10H2,(H,27,31)(H,28,32)
InChIKeyGSJRAKWRTFERDB-UHFFFAOYSA-N
XLogP4.29
TPSA113.84 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.10
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide (CID 10556686) is 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide is O=C(NCCCNCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GSJRAKWRTFERDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br4N6O2/c21-13-11-15(29-17(13)23)19(31)27-9-3-7-25-5-1-2-6-26-8-4-10-28-20(32)16-12-14(22)18(24)30-16/h11-12,25-26,29-30H,1-10H2,(H,27,31)(H,28,32).
What are the key properties of 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 704.10 g/mol, XLogP of 4.29, 15 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[3-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butylamino]propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10556686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).