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

C17H20Br5N5O2 — CID 163110850

IUPAC3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNCCCCNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H20Br5N5O2/c18-9-8-10(26-14(9)21)16(28)24-7-3-5-23-4-1-2-6-25-17(29)13-11(19)12(20)15(22)27-13/h8,23,26-27H,1-7H2,(H,24,28)(H,25,29)
InChIKeyLOVKSJCBMNZPKX-UHFFFAOYSA-N
MW725.90 g/mol
LogP5.07
Rot. Bonds11

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

3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide (PubChem CID 163110850) has the molecular formula C17H20Br5N5O2 and a molecular weight of 725.90 g/mol. Its IUPAC name is 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
PubChem CID163110850
Molecular FormulaC17H20Br5N5O2
Molecular Weight725.90 g/mol
Exact Mass720.75
IUPAC Name3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNCCCCNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(Br)[nH]1
InChIInChI=1S/C17H20Br5N5O2/c18-9-8-10(26-14(9)21)16(28)24-7-3-5-23-4-1-2-6-25-17(29)13-11(19)12(20)15(22)27-13/h8,23,26-27H,1-7H2,(H,24,28)(H,25,29)
InChIKeyLOVKSJCBMNZPKX-UHFFFAOYSA-N
XLogP5.07
TPSA101.81 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 55.07
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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Related Compounds

4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 59563535
4,5-dibromo-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 58748196
N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 101459909
4,5-dibromo-N-[(2S)-2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 90680634
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4,5-dibromo-1H-pyrrole-2-carboxamide
CID 14056555
CID 89250322
CID 89250322
4,5-dibromo-N-(1H-indol-6-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155519985
6-bromo-N-(3-hydroxypropyl)-1H-indole-2-carboxamide
CID 78854248
5-[(6-bromo-4-fluoro-1H-indole-2-carbonyl)amino]pentanoic acid
CID 119234993
N-[4-[3-[(2,5-dihydroxybenzoyl)amino]propylamino]butyl]-2,5-dihydroxybenzamide
CID 57339218
N-[(2S,3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 163037498

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide (CID 163110850) is 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide is O=C(NCCCNCCCCNC(=O)c1[nH]c(Br)c(Br)c1Br)c1cc(Br)c(Br)[nH]1.
What is the InChIKey of 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LOVKSJCBMNZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br5N5O2/c18-9-8-10(26-14(9)21)16(28)24-7-3-5-23-4-1-2-6-25-17(29)13-11(19)12(20)15(22)27-13/h8,23,26-27H,1-7H2,(H,24,28)(H,25,29).
What are the key properties of 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide?
3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide has a molecular weight of 725.90 g/mol, XLogP of 5.07, 11 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tribromo-N-[4-[3-[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]propylamino]butyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 163110850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).