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N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

C20H20Br4N6O2 — CID 159630830

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1nc2c([nH]1)CC(CNC(=O)C1=CC(Br)=C(Br)C1)C(CNC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIInChI=1S/C20H20Br4N6O2/c21-11-1-8(2-12(11)22)18(31)26-6-9-3-14-15(30-20(25)29-14)4-10(9)7-27-19(32)16-5-13(23)17(24)28-16/h1,5,9-10,28H,2-4,6-7H2,(H,26,31)(H,27,32)(H3,25,29,30)
InChIKeyMPCIUSWJHOVGBG-UHFFFAOYSA-N
MW696.04 g/mol
LogP4.05
Rot. Bonds6

About N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide

N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (PubChem CID 159630830) has the molecular formula C20H20Br4N6O2 and a molecular weight of 696.04 g/mol. Its IUPAC name is N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
PubChem CID159630830
Molecular FormulaC20H20Br4N6O2
Molecular Weight696.04 g/mol
Exact Mass691.84
IUPAC NameN-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
SMILESNc1nc2c([nH]1)CC(CNC(=O)C1=CC(Br)=C(Br)C1)C(CNC(=O)c1cc(Br)c(Br)[nH]1)C2
InChIInChI=1S/C20H20Br4N6O2/c21-11-1-8(2-12(11)22)18(31)26-6-9-3-14-15(30-20(25)29-14)4-10(9)7-27-19(32)16-5-13(23)17(24)28-16/h1,5,9-10,28H,2-4,6-7H2,(H,26,31)(H,27,32)(H3,25,29,30)
InChIKeyMPCIUSWJHOVGBG-UHFFFAOYSA-N
XLogP4.05
TPSA128.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.04
LogP ≤ 54.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide (CID 159630830) is N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is Nc1nc2c([nH]1)CC(CNC(=O)C1=CC(Br)=C(Br)C1)C(CNC(=O)c1cc(Br)c(Br)[nH]1)C2.
What is the InChIKey of N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
The InChIKey is MPCIUSWJHOVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br4N6O2/c21-11-1-8(2-12(11)22)18(31)26-6-9-3-14-15(30-20(25)29-14)4-10(9)7-27-19(32)16-5-13(23)17(24)28-16/h1,5,9-10,28H,2-4,6-7H2,(H,26,31)(H,27,32)(H3,25,29,30).
What are the key properties of N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide?
N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide has a molecular weight of 696.04 g/mol, XLogP of 4.05, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-amino-6-[[(3,4-dibromocyclopenta-1,3-diene-1-carbonyl)amino]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-5-yl]methyl]-4,5-dibromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 159630830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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