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

C17H21Br4N5O2 — CID 10508413

IUPAC4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H21Br4N5O2/c18-10-8-12(25-14(10)20)16(27)23-6-2-1-4-22-5-3-7-24-17(28)13-9-11(19)15(21)26-13/h8-9,22,25-26H,1-7H2,(H,23,27)(H,24,28)
InChIKeyFUQALZZVMROPCY-UHFFFAOYSA-N
MW647.00 g/mol
LogP4.31
Rot. Bonds11

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

4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide (PubChem CID 10508413) has the molecular formula C17H21Br4N5O2 and a molecular weight of 647.00 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
PubChem CID10508413
Molecular FormulaC17H21Br4N5O2
Molecular Weight647.00 g/mol
Exact Mass642.84
IUPAC Name4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H21Br4N5O2/c18-10-8-12(25-14(10)20)16(27)23-6-2-1-4-22-5-3-7-24-17(28)13-9-11(19)15(21)26-13/h8-9,22,25-26H,1-7H2,(H,23,27)(H,24,28)
InChIKeyFUQALZZVMROPCY-UHFFFAOYSA-N
XLogP4.31
TPSA101.81 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.00
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide (CID 10508413) is 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide is O=C(NCCCCNCCCNC(=O)c1cc(Br)c(Br)[nH]1)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FUQALZZVMROPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br4N5O2/c18-10-8-12(25-14(10)20)16(27)23-6-2-1-4-22-5-3-7-24-17(28)13-9-11(19)15(21)26-13/h8-9,22,25-26H,1-7H2,(H,23,27)(H,24,28).
What are the key properties of 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide has a molecular weight of 647.00 g/mol, XLogP of 4.31, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10508413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).